# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6fe8fbb3-18d3-4d1c-9bac-ff658d9b039f/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for KLaPdO3 / C2/m (12) / materials id 556475](https://mdr.nims.go.jp/datasets/dbac9d3d-3eb2-4e86-9e80-3c2ba9b8a12f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.671636880000000, -1.978253190000000, 0.002569600000000 ] # a - [ 6.671636880000000, 1.978253190000000, 0.002569600000000 ] # b - [ -1.999176350000000, 0.000000000000000, 7.222438100000000 ] # c points: - symbol: K # 1 coordinates: [ 0.641641020000000, 0.641641020000000, 0.064734770000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.358358980000000, 0.358358980000000, 0.935265230000000 ] mass: 39.098300 - symbol: La # 3 coordinates: [ 0.349569200000000, 0.349569200000000, 0.416897840000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.650430800000000, 0.650430800000000, 0.583102160000000 ] mass: 138.905470 - symbol: Pd # 5 coordinates: [ 0.992929960000000, 0.992929960000000, 0.723502740000000 ] mass: 106.420000 - symbol: Pd # 6 coordinates: [ 0.007070040000000, 0.007070040000000, 0.276497260000000 ] mass: 106.420000 - symbol: O # 7 coordinates: [ 0.150333060000000, 0.150333060000000, 0.783235420000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.166618220000000, 0.166618220000000, 0.363984430000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.492620480000000, 0.492620480000000, 0.692058390000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.833381780000000, 0.833381780000000, 0.636015570000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.507379520000000, 0.507379520000000, 0.307941610000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.849666940000000, 0.849666940000000, 0.216764580000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.074936137768455, -0.252748233910342, 0.020742379832516 ] # a* - [ 0.074936137768455, 0.252748233910342, 0.020742379832516 ] # b* - [ -0.000053321578377, 0.000000000000000, 0.138442640409970 ] # c*unit_cell: lattice: - [ 13.343273760000001, 0.000000000000000, 0.005139200000000 ] # a - [ 0.000000000000000, 3.956506380000000, 0.000000000000000 ] # b - [ -1.999176350000000, 0.000000000000000, 7.222438100000000 ] # c points: - symbol: K # 1 coordinates: [ 0.641641020000000, 0.000000000000000, 0.064734770000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.858358980000000, 0.500000000000000, 0.935265230000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.141641020000000, 0.500000000000000, 0.064734770000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.358358980000000, 0.000000000000000, 0.935265230000000 ] mass: 39.098300 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.849569200000000, 0.500000000000000, 0.416897840000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.650430800000000, 0.000000000000000, 0.583102160000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.349569200000000, 0.000000000000000, 0.416897840000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.150430800000000, 0.500000000000000, 0.583102160000000 ] mass: 138.905470 reduced_to: 6 - symbol: Pd # 9 coordinates: [ 0.992929960000000, 0.000000000000000, 0.723502740000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.507070040000000, 0.500000000000000, 0.276497260000000 ] mass: 106.420000 reduced_to: 10 - symbol: Pd # 11 coordinates: [ 0.492929960000000, 0.500000000000000, 0.723502740000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.007070040000000, 0.000000000000000, 0.276497260000000 ] mass: 106.420000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.650333060000000, 0.500000000000000, 0.783235420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.666618220000000, 0.500000000000000, 0.363984430000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.992620480000000, 0.500000000000000, 0.692058390000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.833381780000000, 0.000000000000000, 0.636015570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.507379520000000, 0.000000000000000, 0.307941610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.849666940000000, 0.000000000000000, 0.216764580000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.150333060000000, 0.000000000000000, 0.783235420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.166618220000000, 0.000000000000000, 0.363984430000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.492620480000000, 0.000000000000000, 0.692058390000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.333381780000000, 0.500000000000000, 0.636015570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.007379520000000, 0.500000000000000, 0.307941610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.349666940000000, 0.500000000000000, 0.216764580000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 13.343273760000001, 0.000000000000000, 0.005139200000000 ] # a - [ 0.000000000000000, 11.869519140000000, 0.000000000000000 ] # b - [ -3.998352700000000, 0.000000000000000, 14.444876199999999 ] # c points: - symbol: K # 1 coordinates: [ 0.641641020000000, 0.000000000000000, 0.032367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.641641020000000, 0.333333333333333, 0.032367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.641641020000000, 0.666666666666667, 0.032367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.641641020000000, 0.000000000000000, 0.532367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.641641020000000, 0.333333333333333, 0.532367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.641641020000000, 0.666666666666667, 0.532367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.858358980000000, 0.166666666666667, 0.467632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.858358980000000, 0.500000000000000, 0.467632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.858358980000000, 0.833333333333333, 0.467632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.858358980000000, 0.166666666666667, 0.967632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.858358980000000, 0.500000000000000, 0.967632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.858358980000000, 0.833333333333333, 0.967632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.141641020000000, 0.166666666666667, 0.032367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.141641020000000, 0.500000000000000, 0.032367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.141641020000000, 0.833333333333333, 0.032367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.141641020000000, 0.166666666666667, 0.532367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.141641020000000, 0.500000000000000, 0.532367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.141641020000000, 0.833333333333333, 0.532367385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.358358980000000, 0.000000000000000, 0.467632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 20 coordinates: [ 0.358358980000000, 0.333333333333333, 0.467632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 21 coordinates: [ 0.358358980000000, 0.666666666666667, 0.467632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 22 coordinates: [ 0.358358980000000, 0.000000000000000, 0.967632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 23 coordinates: [ 0.358358980000000, 0.333333333333333, 0.967632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 24 coordinates: [ 0.358358980000000, 0.666666666666667, 0.967632615000000 ] mass: 39.098300 reduced_to: 7 - symbol: La # 25 coordinates: [ 0.849569200000000, 0.166666666666667, 0.208448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.849569200000000, 0.500000000000000, 0.208448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.849569200000000, 0.833333333333333, 0.208448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.849569200000000, 0.166666666666667, 0.708448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.849569200000000, 0.500000000000000, 0.708448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 30 coordinates: [ 0.849569200000000, 0.833333333333333, 0.708448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 31 coordinates: [ 0.650430800000000, 0.000000000000000, 0.291551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 32 coordinates: [ 0.650430800000000, 0.333333333333333, 0.291551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 33 coordinates: [ 0.650430800000000, 0.666666666666667, 0.291551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 34 coordinates: [ 0.650430800000000, 0.000000000000000, 0.791551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 35 coordinates: [ 0.650430800000000, 0.333333333333333, 0.791551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 36 coordinates: [ 0.650430800000000, 0.666666666666667, 0.791551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 37 coordinates: [ 0.349569200000000, 0.000000000000000, 0.208448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 38 coordinates: [ 0.349569200000000, 0.333333333333333, 0.208448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 39 coordinates: [ 0.349569200000000, 0.666666666666667, 0.208448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 40 coordinates: [ 0.349569200000000, 0.000000000000000, 0.708448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 41 coordinates: [ 0.349569200000000, 0.333333333333333, 0.708448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 42 coordinates: [ 0.349569200000000, 0.666666666666667, 0.708448920000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 43 coordinates: [ 0.150430800000000, 0.166666666666667, 0.291551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 44 coordinates: [ 0.150430800000000, 0.500000000000000, 0.291551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 45 coordinates: [ 0.150430800000000, 0.833333333333333, 0.291551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 46 coordinates: [ 0.150430800000000, 0.166666666666667, 0.791551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 47 coordinates: [ 0.150430800000000, 0.500000000000000, 0.791551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 48 coordinates: [ 0.150430800000000, 0.833333333333333, 0.791551080000000 ] mass: 138.905470 reduced_to: 31 - symbol: Pd # 49 coordinates: [ 0.992929960000000, 0.000000000000000, 0.361751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 50 coordinates: [ 0.992929960000000, 0.333333333333333, 0.361751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 51 coordinates: [ 0.992929960000000, 0.666666666666667, 0.361751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 52 coordinates: [ 0.992929960000000, 0.000000000000000, 0.861751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 53 coordinates: [ 0.992929960000000, 0.333333333333333, 0.861751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 54 coordinates: [ 0.992929960000000, 0.666666666666667, 0.861751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 55 coordinates: [ 0.507070040000000, 0.166666666666667, 0.138248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 56 coordinates: [ 0.507070040000000, 0.500000000000000, 0.138248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 57 coordinates: [ 0.507070040000000, 0.833333333333333, 0.138248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 58 coordinates: [ 0.507070040000000, 0.166666666666667, 0.638248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 59 coordinates: [ 0.507070040000000, 0.500000000000000, 0.638248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 60 coordinates: [ 0.507070040000000, 0.833333333333333, 0.638248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 61 coordinates: [ 0.492929960000000, 0.166666666666667, 0.361751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 62 coordinates: [ 0.492929960000000, 0.500000000000000, 0.361751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 63 coordinates: [ 0.492929960000000, 0.833333333333333, 0.361751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 64 coordinates: [ 0.492929960000000, 0.166666666666667, 0.861751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 65 coordinates: [ 0.492929960000000, 0.500000000000000, 0.861751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 66 coordinates: [ 0.492929960000000, 0.833333333333333, 0.861751370000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 67 coordinates: [ 0.007070040000000, 0.000000000000000, 0.138248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 68 coordinates: [ 0.007070040000000, 0.333333333333333, 0.138248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 69 coordinates: [ 0.007070040000000, 0.666666666666667, 0.138248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 70 coordinates: [ 0.007070040000000, 0.000000000000000, 0.638248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 71 coordinates: [ 0.007070040000000, 0.333333333333333, 0.638248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 72 coordinates: [ 0.007070040000000, 0.666666666666667, 0.638248630000000 ] mass: 106.420000 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.650333060000000, 0.166666666666667, 0.391617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.650333060000000, 0.500000000000000, 0.391617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.650333060000000, 0.833333333333333, 0.391617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.650333060000000, 0.166666666666667, 0.891617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.650333060000000, 0.500000000000000, 0.891617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.650333060000000, 0.833333333333333, 0.891617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.666618220000000, 0.166666666666667, 0.181992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.666618220000000, 0.500000000000000, 0.181992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.666618220000000, 0.833333333333333, 0.181992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.666618220000000, 0.166666666666667, 0.681992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.666618220000000, 0.500000000000000, 0.681992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.666618220000000, 0.833333333333333, 0.681992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.992620480000000, 0.166666666666667, 0.346029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.992620480000000, 0.500000000000000, 0.346029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.992620480000000, 0.833333333333333, 0.346029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.992620480000000, 0.166666666666667, 0.846029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.992620480000000, 0.500000000000000, 0.846029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.992620480000000, 0.833333333333333, 0.846029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.833381780000000, 0.000000000000000, 0.318007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.833381780000000, 0.333333333333333, 0.318007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.833381780000000, 0.666666666666667, 0.318007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.833381780000000, 0.000000000000000, 0.818007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.833381780000000, 0.333333333333333, 0.818007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.833381780000000, 0.666666666666667, 0.818007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.507379520000000, 0.000000000000000, 0.153970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.507379520000000, 0.333333333333333, 0.153970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.507379520000000, 0.666666666666667, 0.153970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.507379520000000, 0.000000000000000, 0.653970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.507379520000000, 0.333333333333333, 0.653970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.507379520000000, 0.666666666666667, 0.653970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.849666940000000, 0.000000000000000, 0.108382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.849666940000000, 0.333333333333333, 0.108382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.849666940000000, 0.666666666666667, 0.108382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.849666940000000, 0.000000000000000, 0.608382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.849666940000000, 0.333333333333333, 0.608382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.849666940000000, 0.666666666666667, 0.608382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.150333060000000, 0.000000000000000, 0.391617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.150333060000000, 0.333333333333333, 0.391617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.150333060000000, 0.666666666666667, 0.391617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.150333060000000, 0.000000000000000, 0.891617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.150333060000000, 0.333333333333333, 0.891617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.150333060000000, 0.666666666666667, 0.891617710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.166618220000000, 0.000000000000000, 0.181992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 116 coordinates: [ 0.166618220000000, 0.333333333333333, 0.181992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 117 coordinates: [ 0.166618220000000, 0.666666666666667, 0.181992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 118 coordinates: [ 0.166618220000000, 0.000000000000000, 0.681992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 119 coordinates: [ 0.166618220000000, 0.333333333333333, 0.681992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 120 coordinates: [ 0.166618220000000, 0.666666666666667, 0.681992215000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 121 coordinates: [ 0.492620480000000, 0.000000000000000, 0.346029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 122 coordinates: [ 0.492620480000000, 0.333333333333333, 0.346029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 123 coordinates: [ 0.492620480000000, 0.666666666666667, 0.346029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 124 coordinates: [ 0.492620480000000, 0.000000000000000, 0.846029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 125 coordinates: [ 0.492620480000000, 0.333333333333333, 0.846029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 126 coordinates: [ 0.492620480000000, 0.666666666666667, 0.846029195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 127 coordinates: [ 0.333381780000000, 0.166666666666667, 0.318007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 128 coordinates: [ 0.333381780000000, 0.500000000000000, 0.318007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 129 coordinates: [ 0.333381780000000, 0.833333333333333, 0.318007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 130 coordinates: [ 0.333381780000000, 0.166666666666667, 0.818007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 131 coordinates: [ 0.333381780000000, 0.500000000000000, 0.818007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 132 coordinates: [ 0.333381780000000, 0.833333333333333, 0.818007785000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 133 coordinates: [ 0.007379520000000, 0.166666666666667, 0.153970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 134 coordinates: [ 0.007379520000000, 0.500000000000000, 0.153970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 135 coordinates: [ 0.007379520000000, 0.833333333333333, 0.153970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 136 coordinates: [ 0.007379520000000, 0.166666666666667, 0.653970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 137 coordinates: [ 0.007379520000000, 0.500000000000000, 0.653970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 138 coordinates: [ 0.007379520000000, 0.833333333333333, 0.653970805000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 139 coordinates: [ 0.349666940000000, 0.166666666666667, 0.108382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 140 coordinates: [ 0.349666940000000, 0.500000000000000, 0.108382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 141 coordinates: [ 0.349666940000000, 0.833333333333333, 0.108382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 142 coordinates: [ 0.349666940000000, 0.166666666666667, 0.608382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 143 coordinates: [ 0.349666940000000, 0.500000000000000, 0.608382290000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 144 coordinates: [ 0.349666940000000, 0.833333333333333, 0.608382290000000 ] mass: 15.999400 reduced_to: 103born_effective_charge:- # 1 (K) - [ 1.207560890000000, -0.000000000000000, 0.072493780000000 ] - [ -0.000000000000000, 1.129393050000000, -0.000000000000000 ] - [ 0.005326240000000, 0.000000000000000, 1.635970390000000 ]- # 2 (K) - [ 1.207560890000000, -0.000000000000000, 0.072493780000000 ] - [ -0.000000000000000, 1.129393050000000, -0.000000000000000 ] - [ 0.005326240000000, 0.000000000000000, 1.635970390000000 ]- # 3 (La) - [ 4.956110670000000, -0.000000000000000, -0.269684270000000 ] - [ -0.000000000000000, 4.256970730000000, 0.000000000000000 ] - [ 0.077278120000000, -0.000000000000000, 2.905411070000000 ]- # 4 (La) - [ 4.956110670000000, -0.000000000000000, -0.269684270000000 ] - [ -0.000000000000000, 4.256970730000000, 0.000000000000000 ] - [ 0.077278120000000, -0.000000000000000, 2.905411070000000 ]- # 5 (Pd) - [ 1.890611840000000, 0.000000000000000, 0.652620780000000 ] - [ 0.000000000000000, 2.909334980000000, -0.000000000000000 ] - [ 0.562889120000000, -0.000000000000000, -0.485269620000000 ]- # 6 (Pd) - [ 1.890611840000000, 0.000000000000000, 0.652620780000000 ] - [ 0.000000000000000, 2.909334980000000, -0.000000000000000 ] - [ 0.562889120000000, -0.000000000000000, -0.485269620000000 ]- # 7 (O) - [ -2.652127610000000, 0.000000000000000, -0.044312070000000 ] - [ 0.000000000000000, -2.021357010000000, 0.000000000000000 ] - [ -0.248250610000000, 0.000000000000000, -1.634502440000000 ]- # 8 (O) - [ -3.801597560000000, 0.000000000000000, -0.296951680000000 ] - [ 0.000000000000000, -1.687597740000000, 0.000000000000000 ] - [ -0.292443410000000, 0.000000000000000, -1.328345890000000 ]- # 9 (O) - [ -1.600558230000000, -0.000000000000000, -0.114166540000000 ] - [ -0.000000000000000, -4.586744010000000, 0.000000000000000 ] - [ -0.104799460000000, 0.000000000000000, -1.093263500000000 ]- # 10 (O) - [ -3.801597560000000, 0.000000000000000, -0.296951680000000 ] - [ 0.000000000000000, -1.687597740000000, 0.000000000000000 ] - [ -0.292443410000000, 0.000000000000000, -1.328345890000000 ]- # 11 (O) - [ -1.600558230000000, -0.000000000000000, -0.114166540000000 ] - [ -0.000000000000000, -4.586744010000000, 0.000000000000000 ] - [ -0.104799460000000, 0.000000000000000, -1.093263500000000 ]- # 12 (O) - [ -2.652127610000000, 0.000000000000000, -0.044312070000000 ] - [ 0.000000000000000, -2.021357010000000, 0.000000000000000 ] - [ -0.248250610000000, 0.000000000000000, -1.634502440000000 ]dielectric_constant: - [ 5.709062170000000, 0.000000000000000, 0.116456920000000 ] - [ 0.000000000000000, 8.482621610000001, 0.000000000000000 ] - [ 0.116440580000000, 0.000000000000000, 4.294347870000000 ]displacements:- atom: 1 displacement: [ 0.0099999992582865, 0.0000000000000000, 0.0000038515282765 ] forces: - [ -0.0283926700000000, -0.0000000000000000, -0.0000134000000000 ] - [ 0.0000399600000000, 0.0001814100000000, 0.0006341800000000 ] - [ 0.0000399600000000, -0.0001814100000000, 0.0006341800000000 ] - [ 0.0006885800000000, -0.0000000000000000, 0.0004371500000000 ] - [ 0.0007118200000000, -0.0000139800000000, 0.0004781700000000 ] - [ 0.0007118200000000, 0.0000139800000000, 0.0004781700000000 ] - [ -0.0009346500000000, 0.0000296300000000, -0.0005477000000000 ] - [ -0.0008990000000000, -0.0000000000000000, -0.0005691500000000 ] - [ -0.0009346500000000, -0.0000296300000000, -0.0005477000000000 ] - [ 0.0014224000000000, 0.0019062400000000, -0.0016437500000000 ] - [ -0.0008346100000000, -0.0000000000000000, -0.0006981300000000 ] - [ 0.0014224000000000, -0.0019062400000000, -0.0016437500000000 ] - [ 0.0012376000000000, 0.0000503600000000, 0.0005420900000000 ] - [ 0.0009932500000000, -0.0000000000000000, 0.0005775500000000 ] - [ 0.0012376000000000, -0.0000503600000000, 0.0005420900000000 ] - [ 0.0008819000000000, 0.0000168100000000, 0.0006979800000000 ] - [ 0.0008635200000000, -0.0000000000000000, 0.0006595900000000 ] - [ 0.0008819000000000, -0.0000168100000000, 0.0006979800000000 ] - [ -0.0006348000000000, -0.0000000000000000, -0.0005726600000000 ] - [ -0.0006725600000000, -0.0000148300000000, -0.0005823400000000 ] - [ -0.0006725600000000, 0.0000148300000000, -0.0005823400000000 ] - [ 0.0029727500000000, -0.0000000000000000, 0.0008052500000000 ] - [ -0.0006199800000000, -0.0001621700000000, -0.0004068700000000 ] - [ -0.0006199800000000, 0.0001621700000000, -0.0004068700000000 ] - [ -0.0053286400000000, 0.0039631600000000, 0.0021799100000000 ] - [ -0.0063383600000000, -0.0000000000000000, -0.0022216700000000 ] - [ -0.0053286400000000, -0.0039631600000000, 0.0021799100000000 ] - [ -0.0056335100000000, 0.0002277100000000, -0.0029069200000000 ] - [ -0.0057426700000000, -0.0000000000000000, -0.0026682300000000 ] - [ -0.0056335100000000, -0.0002277100000000, -0.0029069200000000 ] - [ 0.0035635800000000, -0.0000000000000000, 0.0000475500000000 ] - [ 0.0046298000000000, -0.0002464100000000, 0.0019059200000000 ] - [ 0.0046298000000000, 0.0002464100000000, 0.0019059200000000 ] - [ 0.0035822400000000, -0.0000000000000000, -0.0018443500000000 ] - [ 0.0049049400000000, 0.0003387700000000, 0.0021489000000000 ] - [ 0.0049049400000000, -0.0003387700000000, 0.0021489000000000 ] - [ -0.0030504900000000, -0.0000000000000000, -0.0034091600000000 ] - [ -0.0044209900000000, -0.0004539700000000, -0.0028566500000000 ] - [ -0.0044209900000000, 0.0004539700000000, -0.0028566500000000 ] - [ -0.0051076100000000, -0.0000000000000000, -0.0016380900000000 ] - [ -0.0052900700000000, -0.0002115300000000, -0.0021146200000000 ] - [ -0.0052900700000000, 0.0002115300000000, -0.0021146200000000 ] - [ 0.0065050500000000, 0.0003687900000000, 0.0030485800000000 ] - [ 0.0062090600000000, -0.0000000000000000, 0.0027193400000000 ] - [ 0.0065050500000000, -0.0003687900000000, 0.0030485800000000 ] - [ 0.0063187100000000, -0.0000335600000000, 0.0026045700000000 ] - [ 0.0060274300000000, -0.0000000000000000, 0.0025139000000000 ] - [ 0.0063187100000000, 0.0000335600000000, 0.0026045700000000 ] - [ -0.0070645200000000, -0.0000000000000000, 0.0112748700000000 ] - [ -0.0071298500000000, 0.0000951400000000, 0.0113652300000000 ] - [ -0.0071298500000000, -0.0000951400000000, 0.0113652300000000 ] - [ -0.0066528700000000, -0.0000000000000000, 0.0116139300000000 ] - [ -0.0070283400000000, 0.0000689800000000, 0.0115126800000000 ] - [ -0.0070283400000000, -0.0000689800000000, 0.0115126800000000 ] - [ 0.0098696700000000, -0.0041164500000000, -0.0133213800000000 ] - [ 0.0070014600000000, -0.0000000000000000, -0.0113085900000000 ] - [ 0.0098696700000000, 0.0041164500000000, -0.0133213800000000 ] - [ 0.0070595200000000, 0.0000031500000000, -0.0114685600000000 ] - [ 0.0071025500000000, -0.0000000000000000, -0.0114549600000000 ] - [ 0.0070595200000000, -0.0000031500000000, -0.0114685600000000 ] - [ -0.0071586200000000, -0.0000668600000000, 0.0115503000000000 ] - [ -0.0071722600000000, -0.0000000000000000, 0.0114768700000000 ] - [ -0.0071586200000000, 0.0000668600000000, 0.0115503000000000 ] - [ -0.0074824400000000, -0.0020660500000000, 0.0126685200000000 ] - [ -0.0073131300000000, -0.0000000000000000, 0.0113247900000000 ] - [ -0.0074824400000000, 0.0020660500000000, 0.0126685200000000 ] - [ 0.0092074900000000, -0.0000000000000000, -0.0104630200000000 ] - [ 0.0075937200000000, 0.0001870700000000, -0.0114128600000000 ] - [ 0.0075937200000000, -0.0001870700000000, -0.0114128600000000 ] - [ 0.0072636200000000, -0.0000000000000000, -0.0113803900000000 ] - [ 0.0072346400000000, 0.0000129500000000, -0.0113976000000000 ] - [ 0.0072346400000000, -0.0000129500000000, -0.0113976000000000 ] - [ 0.0020755700000000, 0.0001100300000000, 0.0004548200000000 ] - [ 0.0020550400000000, -0.0000000000000000, 0.0003790300000000 ] - [ 0.0020755700000000, -0.0001100300000000, 0.0004548200000000 ] - [ 0.0042598900000000, -0.0003400500000000, 0.0010488700000000 ] - [ 0.0022608800000000, -0.0000000000000000, 0.0002916600000000 ] - [ 0.0042598900000000, 0.0003400500000000, 0.0010488700000000 ] - [ 0.0056332100000000, -0.0001104400000000, -0.0001630500000000 ] - [ 0.0036995200000000, -0.0000000000000000, 0.0000757800000000 ] - [ 0.0056332100000000, 0.0001104400000000, -0.0001630500000000 ] - [ 0.0032301000000000, -0.0001446000000000, 0.0002699700000000 ] - [ 0.0031899900000000, -0.0000000000000000, 0.0001443700000000 ] - [ 0.0032301000000000, 0.0001446000000000, 0.0002699700000000 ] - [ 0.0026140700000000, -0.0000831100000000, -0.0117414900000000 ] - [ 0.0028555200000000, -0.0000000000000000, -0.0114203500000000 ] - [ 0.0026140700000000, 0.0000831100000000, -0.0117414900000000 ] - [ 0.0026287600000000, -0.0000697800000000, -0.0112132900000000 ] - [ 0.0028362700000000, -0.0000000000000000, -0.0113465100000000 ] - [ 0.0026287600000000, 0.0000697800000000, -0.0112132900000000 ] - [ -0.0021241900000000, -0.0000000000000000, -0.0006986000000000 ] - [ -0.0024569200000000, -0.0002853700000000, -0.0002597500000000 ] - [ -0.0024569200000000, 0.0002853700000000, -0.0002597500000000 ] - [ -0.0036832200000000, -0.0000000000000000, 0.0010447000000000 ] - [ -0.0029926500000000, -0.0001726100000000, 0.0002105100000000 ] - [ -0.0029926500000000, 0.0001726100000000, 0.0002105100000000 ] - [ -0.0014605300000000, -0.0000000000000000, 0.0115985100000000 ] - [ -0.0029262900000000, 0.0008156300000000, 0.0117386500000000 ] - [ -0.0029262900000000, -0.0008156300000000, 0.0117386500000000 ] - [ -0.0025185800000000, -0.0000000000000000, 0.0115448600000000 ] - [ -0.0028082600000000, 0.0000278500000000, 0.0114423000000000 ] - [ -0.0028082600000000, -0.0000278500000000, 0.0114423000000000 ] - [ 0.0041356700000000, -0.0000000000000000, -0.0006690700000000 ] - [ -0.0020782200000000, -0.0007476000000000, -0.0004577100000000 ] - [ -0.0020782200000000, 0.0007476000000000, -0.0004577100000000 ] - [ -0.0019670700000000, -0.0000000000000000, -0.0001518200000000 ] - [ -0.0019370300000000, -0.0000498000000000, -0.0001889900000000 ] - [ -0.0019370300000000, 0.0000498000000000, -0.0001889900000000 ] - [ 0.0017518800000000, -0.0000000000000000, 0.0001242100000000 ] - [ 0.0018127900000000, -0.0000775300000000, 0.0001689700000000 ] - [ 0.0018127900000000, 0.0000775300000000, 0.0001689700000000 ] - [ 0.0010603200000000, -0.0000000000000000, 0.0000170700000000 ] - [ 0.0016677600000000, 0.0000114900000000, 0.0002215800000000 ] - [ 0.0016677600000000, -0.0000114900000000, 0.0002215800000000 ] - [ 0.0008245300000000, -0.0000000000000000, -0.0006552100000000 ] - [ 0.0022589300000000, -0.0000220200000000, -0.0000802400000000 ] - [ 0.0022589300000000, 0.0000220200000000, -0.0000802400000000 ] - [ 0.0026891400000000, -0.0000000000000000, -0.0000772800000000 ] - [ 0.0027900500000000, 0.0000105800000000, -0.0000501800000000 ] - [ 0.0027900500000000, -0.0000105800000000, -0.0000501800000000 ] - [ 0.0028301200000000, -0.0000000000000000, -0.0111584100000000 ] - [ 0.0029227100000000, 0.0000786000000000, -0.0113271300000000 ] - [ 0.0029227100000000, -0.0000786000000000, -0.0113271300000000 ] - [ 0.0042146300000000, -0.0000000000000000, -0.0121449500000000 ] - [ 0.0031127800000000, 0.0004072200000000, -0.0115745600000000 ] - [ 0.0031127800000000, -0.0004072200000000, -0.0115745600000000 ] - [ -0.0036328200000000, 0.0000329100000000, 0.0000742000000000 ] - [ -0.0034261000000000, -0.0000000000000000, 0.0000561800000000 ] - [ -0.0036328200000000, -0.0000329100000000, 0.0000742000000000 ] - [ -0.0030208700000000, 0.0002106200000000, -0.0002554300000000 ] - [ -0.0031937900000000, -0.0000000000000000, -0.0000849400000000 ] - [ -0.0030208700000000, -0.0002106200000000, -0.0002554300000000 ] - [ -0.0034430400000000, -0.0004447600000000, 0.0110138300000000 ] - [ -0.0029586900000000, -0.0000000000000000, 0.0113016900000000 ] - [ -0.0034430400000000, 0.0004447600000000, 0.0110138300000000 ] - [ -0.0029929900000000, -0.0000151900000000, 0.0113726800000000 ] - [ -0.0029545200000000, -0.0000000000000000, 0.0113734600000000 ] - [ -0.0029929900000000, 0.0000151900000000, 0.0113726800000000 ] - [ -0.0026304100000000, 0.0002521000000000, -0.0000473800000000 ] - [ -0.0021753200000000, -0.0000000000000000, -0.0003012800000000 ] - [ -0.0026304100000000, -0.0002521000000000, -0.0000473800000000 ] - [ -0.0019297200000000, 0.0000410800000000, -0.0003907500000000 ] - [ -0.0019490300000000, -0.0000000000000000, -0.0003404800000000 ] - [ -0.0019297200000000, -0.0000410800000000, -0.0003907500000000 ]- atom: 1 displacement: [ -0.0099999992582865, 0.0000000000000000, -0.0000038515282765 ] forces: - [ 0.0297701700000000, 0.0000000000000000, 0.0008268000000000 ] - [ 0.0015454000000000, -0.0001899500000000, 0.0005267300000000 ] - [ 0.0015454000000000, 0.0001899500000000, 0.0005267300000000 ] - [ 0.0008967200000000, 0.0000000000000000, 0.0007263800000000 ] - [ 0.0008738400000000, 0.0000136800000000, 0.0006850000000000 ] - [ 0.0008738400000000, -0.0000136800000000, 0.0006850000000000 ] - [ -0.0006516300000000, -0.0000294200000000, -0.0006160000000000 ] - [ -0.0006874400000000, 0.0000000000000000, -0.0005943800000000 ] - [ -0.0006516300000000, 0.0000294200000000, -0.0006160000000000 ] - [ -0.0029899300000000, -0.0018830100000000, 0.0004681700000000 ] - [ -0.0007526800000000, 0.0000000000000000, -0.0004660600000000 ] - [ -0.0029899300000000, 0.0018830100000000, 0.0004681700000000 ] - [ 0.0003485000000000, -0.0000499500000000, 0.0006210600000000 ] - [ 0.0005925500000000, 0.0000000000000000, 0.0005853300000000 ] - [ 0.0003485000000000, 0.0000499500000000, 0.0006210600000000 ] - [ 0.0007044700000000, -0.0000168900000000, 0.0004662300000000 ] - [ 0.0007229000000000, 0.0000000000000000, 0.0005047700000000 ] - [ 0.0007044700000000, 0.0000168900000000, 0.0004662300000000 ] - [ -0.0009508300000000, 0.0000000000000000, -0.0005897200000000 ] - [ -0.0009124500000000, 0.0000151000000000, -0.0005800600000000 ] - [ -0.0009124500000000, -0.0000151000000000, -0.0005800600000000 ] - [ -0.0046077400000000, 0.0000000000000000, -0.0019912000000000 ] - [ -0.0009647400000000, 0.0001629800000000, -0.0007586000000000 ] - [ -0.0009647400000000, -0.0001629800000000, -0.0007586000000000 ] - [ -0.0059210400000000, -0.0039341800000000, -0.0071263900000000 ] - [ -0.0049027100000000, 0.0000000000000000, -0.0027568400000000 ] - [ -0.0059210400000000, 0.0039341800000000, -0.0071263900000000 ] - [ -0.0056088400000000, -0.0002264600000000, -0.0020743800000000 ] - [ -0.0054988900000000, 0.0000000000000000, -0.0023122300000000 ] - [ -0.0056088400000000, 0.0002264600000000, -0.0020743800000000 ] - [ 0.0076854200000000, 0.0000000000000000, 0.0049165800000000 ] - [ 0.0066112200000000, 0.0002450500000000, 0.0030738500000000 ] - [ 0.0066112200000000, -0.0002450500000000, 0.0030738500000000 ] - [ 0.0076175500000000, 0.0000000000000000, 0.0068471600000000 ] - [ 0.0063271900000000, -0.0003435900000000, 0.0028369500000000 ] - [ 0.0063271900000000, 0.0003435900000000, 0.0028369500000000 ] - [ -0.0081867000000000, 0.0000000000000000, -0.0015638400000000 ] - [ -0.0068173800000000, 0.0004533600000000, -0.0021208900000000 ] - [ -0.0068173800000000, -0.0004533600000000, -0.0021208900000000 ] - [ -0.0061237800000000, 0.0000000000000000, -0.0033335100000000 ] - [ -0.0059467200000000, 0.0002087400000000, -0.0028606000000000 ] - [ -0.0059467200000000, -0.0002087400000000, -0.0028606000000000 ] - [ 0.0047373800000000, -0.0003700600000000, 0.0019311200000000 ] - [ 0.0050299000000000, 0.0000000000000000, 0.0022613600000000 ] - [ 0.0047373800000000, 0.0003700600000000, 0.0019311200000000 ] - [ 0.0049243500000000, 0.0000343300000000, 0.0023739100000000 ] - [ 0.0052153900000000, 0.0000000000000000, 0.0024656400000000 ] - [ 0.0049243500000000, -0.0000343300000000, 0.0023739100000000 ] - [ -0.0072770100000000, 0.0000000000000000, 0.0115647800000000 ] - [ -0.0072121900000000, -0.0000943700000000, 0.0114751600000000 ] - [ -0.0072121900000000, 0.0000943700000000, 0.0114751600000000 ] - [ -0.0076896900000000, 0.0000000000000000, 0.0112287500000000 ] - [ -0.0073140500000000, -0.0000686700000000, 0.0113285900000000 ] - [ -0.0073140500000000, 0.0000686700000000, 0.0113285900000000 ] - [ 0.0044379900000000, 0.0041695800000000, -0.0094735900000000 ] - [ 0.0073429800000000, 0.0000000000000000, -0.0115334700000000 ] - [ 0.0044379900000000, -0.0041695800000000, -0.0094735900000000 ] - [ 0.0072822300000000, -0.0000034900000000, -0.0113736000000000 ] - [ 0.0072418300000000, 0.0000000000000000, -0.0113861100000000 ] - [ 0.0072822300000000, 0.0000034900000000, -0.0113736000000000 ] - [ -0.0071836600000000, 0.0000661200000000, 0.0112897600000000 ] - [ -0.0071682100000000, 0.0000000000000000, 0.0113643900000000 ] - [ -0.0071836600000000, -0.0000661200000000, 0.0112897600000000 ] - [ -0.0068424400000000, 0.0020658000000000, 0.0101663800000000 ] - [ -0.0070288900000000, 0.0000000000000000, 0.0115163300000000 ] - [ -0.0068424400000000, -0.0020658000000000, 0.0101663800000000 ] - [ 0.0051269500000000, 0.0000000000000000, -0.0123545600000000 ] - [ 0.0067506500000000, -0.0001852900000000, -0.0114271300000000 ] - [ 0.0067506500000000, 0.0001852900000000, -0.0114271300000000 ] - [ 0.0070787500000000, 0.0000000000000000, -0.0114602800000000 ] - [ 0.0071079900000000, -0.0000120500000000, -0.0114441400000000 ] - [ 0.0071079900000000, 0.0000120500000000, -0.0114441400000000 ] - [ 0.0017998700000000, -0.0001088800000000, 0.0000802900000000 ] - [ 0.0018199300000000, 0.0000000000000000, 0.0001553600000000 ] - [ 0.0017998700000000, 0.0001088800000000, 0.0000802900000000 ] - [ -0.0003786500000000, 0.0003607300000000, -0.0005354700000000 ] - [ 0.0016150000000000, 0.0000000000000000, 0.0002436100000000 ] - [ -0.0003786500000000, -0.0003607300000000, -0.0005354700000000 ] - [ 0.0004131600000000, 0.0001109900000000, 0.0001933800000000 ] - [ 0.0023459700000000, 0.0000000000000000, -0.0000503800000000 ] - [ 0.0004131600000000, -0.0001109900000000, 0.0001933800000000 ] - [ 0.0028164400000000, 0.0001449600000000, -0.0002471800000000 ] - [ 0.0028556700000000, 0.0000000000000000, -0.0001219200000000 ] - [ 0.0028164400000000, -0.0001449600000000, -0.0002471800000000 ] - [ 0.0032089600000000, 0.0000830100000000, -0.0110588600000000 ] - [ 0.0029701100000000, 0.0000000000000000, -0.0113784800000000 ] - [ 0.0032089600000000, -0.0000830100000000, -0.0110588600000000 ] - [ 0.0031952800000000, 0.0000673600000000, -0.0115831000000000 ] - [ 0.0029896700000000, 0.0000000000000000, -0.0114508800000000 ] - [ 0.0031952800000000, -0.0000673600000000, -0.0115831000000000 ] - [ -0.0039144800000000, 0.0000000000000000, 0.0006705400000000 ] - [ -0.0035858500000000, 0.0002835400000000, 0.0002332200000000 ] - [ -0.0035858500000000, -0.0002835400000000, 0.0002332200000000 ] - [ -0.0023609900000000, 0.0000000000000000, -0.0010566500000000 ] - [ -0.0030485500000000, 0.0001709900000000, -0.0002331700000000 ] - [ -0.0030485500000000, -0.0001709900000000, -0.0002331700000000 ] - [ -0.0045151700000000, 0.0000000000000000, 0.0113259500000000 ] - [ -0.0029001400000000, -0.0008193300000000, 0.0110568200000000 ] - [ -0.0029001400000000, 0.0008193300000000, 0.0110568200000000 ] - [ -0.0033068800000000, 0.0000000000000000, 0.0112512700000000 ] - [ -0.0030182400000000, -0.0000281200000000, 0.0113549200000000 ] - [ -0.0030182400000000, 0.0000281200000000, 0.0113549200000000 ] - [ -0.0075348900000000, 0.0000000000000000, 0.0003184600000000 ] - [ -0.0017955500000000, 0.0007421600000000, -0.0000768500000000 ] - [ -0.0017955500000000, -0.0007421600000000, -0.0000768500000000 ] - [ -0.0019066800000000, 0.0000000000000000, -0.0003820200000000 ] - [ -0.0019367000000000, 0.0000493500000000, -0.0003452400000000 ] - [ -0.0019367000000000, -0.0000493500000000, -0.0003452400000000 ] - [ 0.0021224200000000, 0.0000000000000000, 0.0004093300000000 ] - [ 0.0020627000000000, 0.0000777500000000, 0.0003650800000000 ] - [ 0.0020627000000000, -0.0000777500000000, 0.0003650800000000 ] - [ 0.0028201100000000, 0.0000000000000000, 0.0005217000000000 ] - [ 0.0022071300000000, -0.0000120500000000, 0.0003137600000000 ] - [ 0.0022071300000000, 0.0000120500000000, 0.0003137600000000 ] - [ 0.0052294200000000, 0.0000000000000000, 0.0006772400000000 ] - [ 0.0037831300000000, 0.0000220600000000, 0.0001040200000000 ] - [ 0.0037831300000000, -0.0000220600000000, 0.0001040200000000 ] - [ 0.0033492000000000, 0.0000000000000000, 0.0001012900000000 ] - [ 0.0032504000000000, -0.0000105400000000, 0.0000742300000000 ] - [ 0.0032504000000000, 0.0000105400000000, 0.0000742300000000 ] - [ 0.0029941400000000, 0.0000000000000000, -0.0116389500000000 ] - [ 0.0029029100000000, -0.0000770500000000, -0.0114721200000000 ] - [ 0.0029029100000000, 0.0000770500000000, -0.0114721200000000 ] - [ 0.0015858600000000, 0.0000000000000000, -0.0107056300000000 ] - [ 0.0027123700000000, -0.0004053400000000, -0.0112241100000000 ] - [ 0.0027123700000000, 0.0004053400000000, -0.0112241100000000 ] - [ -0.0024129600000000, -0.0000321400000000, -0.0000996900000000 ] - [ -0.0026191400000000, 0.0000000000000000, -0.0000818500000000 ] - [ -0.0024129600000000, 0.0000321400000000, -0.0000996900000000 ] - [ -0.0030323400000000, -0.0002119000000000, 0.0002322000000000 ] - [ -0.0028528300000000, 0.0000000000000000, 0.0000604800000000 ] - [ -0.0030323400000000, 0.0002119000000000, 0.0002322000000000 ] - [ -0.0023883000000000, 0.0004459300000000, 0.0117800200000000 ] - [ -0.0028673200000000, 0.0000000000000000, 0.0114950700000000 ] - [ -0.0023883000000000, -0.0004459300000000, 0.0117800200000000 ] - [ -0.0028333400000000, 0.0000162200000000, 0.0114242100000000 ] - [ -0.0028717200000000, 0.0000000000000000, 0.0114238500000000 ] - [ -0.0028333400000000, -0.0000162200000000, 0.0114242100000000 ] - [ -0.0012467800000000, -0.0002534500000000, -0.0004915200000000 ] - [ -0.0017006800000000, 0.0000000000000000, -0.0002332700000000 ] - [ -0.0012467800000000, 0.0002534500000000, -0.0004915200000000 ] - [ -0.0019444800000000, -0.0000399400000000, -0.0001450700000000 ] - [ -0.0019264300000000, 0.0000000000000000, -0.0001947800000000 ] - [ -0.0019444800000000, 0.0000399400000000, -0.0001450700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008253300000000, -0.0190939000000000, 0.0005810100000000 ] - [ 0.0006130400000000, 0.0029619700000000, 0.0005684000000000 ] - [ 0.0009848500000000, 0.0029247600000000, 0.0005910300000000 ] - [ 0.0007986100000000, -0.0001354600000000, 0.0005825800000000 ] - [ 0.0008128300000000, 0.0000671700000000, 0.0005946400000000 ] - [ 0.0007846400000000, 0.0000676800000000, 0.0005696700000000 ] - [ -0.0007684200000000, -0.0000393700000000, -0.0005150300000000 ] - [ -0.0007981900000000, 0.0000806000000000, -0.0005790300000000 ] - [ -0.0008281200000000, -0.0000388600000000, -0.0006433600000000 ] - [ 0.0010991800000000, 0.0003770900000000, -0.0011349400000000 ] - [ -0.0007988500000000, 0.0002696900000000, -0.0005809800000000 ] - [ -0.0026906100000000, 0.0003838700000000, -0.0000299900000000 ] - [ 0.0007479500000000, -0.0000567500000000, 0.0005401300000000 ] - [ 0.0007972400000000, 0.0001123700000000, 0.0005788800000000 ] - [ 0.0008482600000000, -0.0000553500000000, 0.0006176700000000 ] - [ 0.0007803500000000, -0.0000311100000000, 0.0005765300000000 ] - [ 0.0007984600000000, 0.0000606300000000, 0.0005807000000000 ] - [ 0.0008146200000000, -0.0000300300000000, 0.0005839700000000 ] - [ -0.0007980200000000, -0.0001140800000000, -0.0005798900000000 ] - [ -0.0008134500000000, 0.0000569600000000, -0.0005839900000000 ] - [ -0.0007830300000000, 0.0000570200000000, -0.0005769300000000 ] - [ -0.0007929500000000, -0.0008851700000000, -0.0005790500000000 ] - [ -0.0009617000000000, 0.0002354700000000, -0.0006335500000000 ] - [ -0.0006365600000000, 0.0002354200000000, -0.0005297200000000 ] - [ -0.0016545800000000, 0.0007763400000000, 0.0012523000000000 ] - [ -0.0056209700000000, 0.0009618600000000, -0.0024894500000000 ] - [ -0.0095767400000000, 0.0007942000000000, -0.0062235300000000 ] - [ -0.0054298700000000, -0.0001533600000000, -0.0026256600000000 ] - [ -0.0056240000000000, 0.0003056600000000, -0.0024913900000000 ] - [ -0.0058173600000000, -0.0001502300000000, -0.0023543400000000 ] - [ 0.0056232300000000, -0.0028887700000000, 0.0024742500000000 ] - [ 0.0053949400000000, 0.0011632500000000, 0.0033959000000000 ] - [ 0.0058521400000000, 0.0011661000000000, 0.0015813100000000 ] - [ 0.0056183800000000, -0.0036820200000000, 0.0025076300000000 ] - [ 0.0059426600000000, 0.0013132800000000, 0.0014976700000000 ] - [ 0.0053038100000000, 0.0013179700000000, 0.0034809000000000 ] - [ -0.0056201700000000, -0.0013166700000000, -0.0024905800000000 ] - [ -0.0060288800000000, 0.0007132200000000, -0.0021571500000000 ] - [ -0.0052146400000000, 0.0007155800000000, -0.0028191100000000 ] - [ -0.0056199000000000, -0.0011345800000000, -0.0024900000000000 ] - [ -0.0058629700000000, 0.0006257000000000, -0.0030022300000000 ] - [ -0.0053804900000000, 0.0006277000000000, -0.0019793700000000 ] - [ 0.0056204300000000, -0.0001842700000000, 0.0025908700000000 ] - [ 0.0056207600000000, 0.0003696000000000, 0.0024905500000000 ] - [ 0.0056238200000000, -0.0001804600000000, 0.0023892700000000 ] - [ 0.0051423500000000, -0.0001554600000000, 0.0023669700000000 ] - [ 0.0056207600000000, 0.0003055200000000, 0.0024916600000000 ] - [ 0.0060952200000000, -0.0001529400000000, 0.0026178000000000 ] - [ -0.0071708700000000, -0.0001319100000000, 0.0114208700000000 ] - [ -0.0070842700000000, 0.0000725300000000, 0.0113736400000000 ] - [ -0.0072578900000000, 0.0000722000000000, 0.0114723000000000 ] - [ -0.0071719200000000, -0.0001233100000000, 0.0114244700000000 ] - [ -0.0071111200000000, 0.0000585200000000, 0.0114478000000000 ] - [ -0.0072313000000000, 0.0000595300000000, 0.0113973700000000 ] - [ 0.0032429900000000, 0.0015809200000000, -0.0103248100000000 ] - [ 0.0071699200000000, 0.0004761600000000, -0.0114222700000000 ] - [ 0.0110604700000000, 0.0015750000000000, -0.0124948800000000 ] - [ 0.0071541500000000, -0.0000824100000000, -0.0113465800000000 ] - [ 0.0071706200000000, 0.0001760400000000, -0.0114234900000000 ] - [ 0.0071885000000000, -0.0000826100000000, -0.0114988800000000 ] - [ -0.0071934800000000, -0.0000857500000000, 0.0113159800000000 ] - [ -0.0071692400000000, 0.0001766100000000, 0.0114222700000000 ] - [ -0.0071471700000000, -0.0000852100000000, 0.0115292100000000 ] - [ -0.0100310000000000, 0.0010998300000000, 0.0091241500000000 ] - [ -0.0071713300000000, 0.0004446700000000, 0.0114234100000000 ] - [ -0.0043274500000000, 0.0010919100000000, 0.0136872600000000 ] - [ 0.0071657900000000, 0.0002104000000000, -0.0114232600000000 ] - [ 0.0074768100000000, 0.0000131300000000, -0.0113568700000000 ] - [ 0.0068659500000000, 0.0000140500000000, -0.0114887800000000 ] - [ 0.0071700900000000, -0.0000485800000000, -0.0114228800000000 ] - [ 0.0071449300000000, 0.0000234000000000, -0.0114153000000000 ] - [ 0.0071966800000000, 0.0000240500000000, -0.0114287900000000 ] - [ 0.0020161300000000, 0.0002387400000000, 0.0000590300000000 ] - [ 0.0019354600000000, -0.0004937900000000, 0.0002698000000000 ] - [ 0.0018568300000000, 0.0002370300000000, 0.0004807700000000 ] - [ 0.0028780300000000, 0.0015668000000000, 0.0017945600000000 ] - [ 0.0019377400000000, -0.0007540900000000, 0.0002728500000000 ] - [ 0.0010282100000000, 0.0014796700000000, -0.0013421400000000 ] - [ 0.0037460500000000, 0.0010403400000000, -0.0012576300000000 ] - [ 0.0030229100000000, -0.0006193400000000, 0.0000081700000000 ] - [ 0.0022851700000000, 0.0009588600000000, 0.0013582200000000 ] - [ 0.0029132700000000, 0.0001807900000000, 0.0001885200000000 ] - [ 0.0030221600000000, -0.0003626100000000, 0.0000113200000000 ] - [ 0.0031285200000000, 0.0001800100000000, -0.0001666200000000 ] - [ 0.0026414900000000, 0.0000725100000000, -0.0117321700000000 ] - [ 0.0029126100000000, -0.0001474700000000, -0.0113985100000000 ] - [ 0.0031826500000000, 0.0000736900000000, -0.0110651400000000 ] - [ 0.0028812000000000, 0.0000674400000000, -0.0113239100000000 ] - [ 0.0029131100000000, -0.0001353200000000, -0.0113982000000000 ] - [ 0.0029448800000000, 0.0000678200000000, -0.0114725700000000 ] - [ -0.0030180400000000, 0.0006223200000000, -0.0000096100000000 ] - [ -0.0032635300000000, -0.0003011800000000, -0.0002034100000000 ] - [ -0.0027780200000000, -0.0003027500000000, 0.0001799700000000 ] - [ -0.0030196200000000, 0.0003853000000000, -0.0000117400000000 ] - [ -0.0033106500000000, -0.0001747100000000, 0.0001419300000000 ] - [ -0.0027311600000000, -0.0001741300000000, -0.0001628500000000 ] - [ -0.0029158200000000, 0.0012500900000000, 0.0114010500000000 ] - [ -0.0026343900000000, -0.0005410200000000, 0.0111750400000000 ] - [ -0.0031888000000000, -0.0005431500000000, 0.0116195400000000 ] - [ -0.0029128400000000, 0.0002691300000000, 0.0113980600000000 ] - [ -0.0028668100000000, -0.0001253200000000, 0.0115695400000000 ] - [ -0.0029574800000000, -0.0001225200000000, 0.0112273100000000 ] - [ -0.0019420000000000, 0.0022783200000000, -0.0002683600000000 ] - [ -0.0026933700000000, -0.0007930000000000, -0.0007176600000000 ] - [ -0.0011904900000000, -0.0007898400000000, 0.0001726100000000 ] - [ -0.0019373500000000, 0.0001208300000000, -0.0002687600000000 ] - [ -0.0019359000000000, -0.0000598600000000, -0.0002764100000000 ] - [ -0.0019394300000000, -0.0000593700000000, -0.0002610500000000 ] - [ 0.0019372600000000, 0.0001437700000000, 0.0002694700000000 ] - [ 0.0018758600000000, -0.0000727100000000, 0.0002655500000000 ] - [ 0.0020007900000000, -0.0000731700000000, 0.0002733600000000 ] - [ 0.0019379300000000, 0.0002291300000000, 0.0002688100000000 ] - [ 0.0019627100000000, -0.0001145800000000, 0.0003091400000000 ] - [ 0.0019131900000000, -0.0001142100000000, 0.0002287600000000 ] - [ 0.0030242400000000, 0.0001228200000000, 0.0000125600000000 ] - [ 0.0029475500000000, -0.0000772000000000, -0.0000892300000000 ] - [ 0.0030919700000000, -0.0000776700000000, 0.0001107400000000 ] - [ 0.0030207600000000, 0.0001846300000000, 0.0000114400000000 ] - [ 0.0031633700000000, -0.0000946800000000, 0.0000559800000000 ] - [ 0.0028785400000000, -0.0000944100000000, -0.0000331000000000 ] - [ 0.0029111200000000, 0.0002865000000000, -0.0113962400000000 ] - [ 0.0029912200000000, -0.0001318900000000, -0.0115270600000000 ] - [ 0.0028319100000000, -0.0001331000000000, -0.0112683000000000 ] - [ 0.0029123100000000, 0.0014018300000000, -0.0114020500000000 ] - [ 0.0031220600000000, -0.0005372900000000, -0.0110693100000000 ] - [ 0.0027051000000000, -0.0005391000000000, -0.0117236700000000 ] - [ -0.0029626600000000, 0.0001081000000000, -0.0000572900000000 ] - [ -0.0030210000000000, -0.0002125700000000, -0.0000111600000000 ] - [ -0.0030803400000000, 0.0001064800000000, 0.0000350000000000 ] - [ -0.0019836900000000, 0.0001288500000000, 0.0003665500000000 ] - [ -0.0030203100000000, -0.0002130500000000, -0.0000105500000000 ] - [ -0.0040549300000000, 0.0001283200000000, -0.0003874100000000 ] - [ -0.0032255300000000, 0.0000806100000000, 0.0113333900000000 ] - [ -0.0029138600000000, -0.0002395400000000, 0.0113978100000000 ] - [ -0.0026008300000000, 0.0000762600000000, 0.0114620600000000 ] - [ -0.0028853300000000, 0.0000362000000000, 0.0114706200000000 ] - [ -0.0029127900000000, -0.0000715800000000, 0.0113976200000000 ] - [ -0.0029404900000000, 0.0000363700000000, 0.0113250500000000 ] - [ -0.0009509400000000, 0.0001727200000000, -0.0002505800000000 ] - [ -0.0019371700000000, -0.0003116200000000, -0.0002691500000000 ] - [ -0.0029212400000000, 0.0001707300000000, -0.0002885400000000 ] - [ -0.0019012200000000, 0.0001225900000000, -0.0001896200000000 ] - [ -0.0019375200000000, -0.0002371200000000, -0.0002688600000000 ] - [ -0.0019720300000000, 0.0001223100000000, -0.0003482800000000 ]- atom: 1 displacement: [ -0.0026676959266065, 0.0000000000000000, 0.0096376033557709 ] forces: - [ 0.0082713700000000, 0.0000000000000000, -0.0300735700000000 ] - [ 0.0010473100000000, -0.0000438700000000, -0.0006549700000000 ] - [ 0.0010473100000000, 0.0000438700000000, -0.0006549700000000 ] - [ 0.0006807800000000, 0.0000000000000000, 0.0012492600000000 ] - [ 0.0007147100000000, -0.0000075500000000, 0.0011165500000000 ] - [ 0.0007147100000000, 0.0000075500000000, 0.0011165500000000 ] - [ -0.0007220900000000, 0.0000539900000000, -0.0000799100000000 ] - [ -0.0007527300000000, 0.0000000000000000, -0.0002058400000000 ] - [ -0.0007220900000000, -0.0000539900000000, -0.0000799100000000 ] - [ -0.0023994000000000, -0.0010371300000000, -0.0011684400000000 ] - [ -0.0008935100000000, 0.0000000000000000, -0.0009872800000000 ] - [ -0.0023994000000000, 0.0010371300000000, -0.0011684400000000 ] - [ 0.0006358700000000, 0.0000236700000000, 0.0000954100000000 ] - [ 0.0007355300000000, 0.0000000000000000, 0.0002197900000000 ] - [ 0.0006358700000000, -0.0000236700000000, 0.0000954100000000 ] - [ 0.0008802700000000, -0.0000012500000000, 0.0010098400000000 ] - [ 0.0008481100000000, 0.0000000000000000, 0.0009328800000000 ] - [ 0.0008802700000000, 0.0000012500000000, 0.0010098400000000 ] - [ -0.0008273600000000, 0.0000000000000000, 0.0000187100000000 ] - [ -0.0008259400000000, 0.0000007500000000, -0.0000976300000000 ] - [ -0.0008259400000000, -0.0000007500000000, -0.0000976300000000 ] - [ -0.0004489800000000, 0.0000000000000000, -0.0021528000000000 ] - [ -0.0006685300000000, -0.0000064000000000, -0.0013231700000000 ] - [ -0.0006685300000000, 0.0000064000000000, -0.0013231700000000 ] - [ -0.0011692100000000, 0.0025209100000000, -0.0008514400000000 ] - [ -0.0051711400000000, 0.0000000000000000, -0.0027052000000000 ] - [ -0.0011692100000000, -0.0025209100000000, -0.0008514400000000 ] - [ -0.0063632200000000, -0.0003126600000000, -0.0019436800000000 ] - [ -0.0060094200000000, 0.0000000000000000, -0.0022115900000000 ] - [ -0.0063632200000000, 0.0003126600000000, -0.0019436800000000 ] - [ 0.0034509600000000, 0.0000000000000000, 0.0107312700000000 ] - [ 0.0055534800000000, 0.0010981300000000, 0.0035843200000000 ] - [ 0.0055534800000000, -0.0010981300000000, 0.0035843200000000 ] - [ 0.0024029000000000, 0.0000000000000000, 0.0137417100000000 ] - [ 0.0049736900000000, -0.0013234000000000, 0.0034211800000000 ] - [ 0.0049736900000000, 0.0013234000000000, 0.0034211800000000 ] - [ -0.0072491300000000, 0.0000000000000000, -0.0016739700000000 ] - [ -0.0063778700000000, 0.0006221400000000, -0.0021608300000000 ] - [ -0.0063778700000000, -0.0006221400000000, -0.0021608300000000 ] - [ -0.0045068400000000, 0.0000000000000000, -0.0007014500000000 ] - [ -0.0051064100000000, -0.0005832300000000, -0.0016532700000000 ] - [ -0.0051064100000000, 0.0005832300000000, -0.0016532700000000 ] - [ 0.0054200200000000, 0.0002166300000000, 0.0026546800000000 ] - [ 0.0054678200000000, 0.0000000000000000, 0.0025943600000000 ] - [ 0.0054200200000000, -0.0002166300000000, 0.0026546800000000 ] - [ 0.0064182400000000, -0.0001717100000000, 0.0025109700000000 ] - [ 0.0059367600000000, 0.0000000000000000, 0.0024438300000000 ] - [ 0.0064182400000000, 0.0001717100000000, 0.0025109700000000 ] - [ -0.0066029000000000, 0.0000000000000000, 0.0113455700000000 ] - [ -0.0069196900000000, 0.0000613200000000, 0.0113913800000000 ] - [ -0.0069196900000000, -0.0000613200000000, 0.0113913800000000 ] - [ -0.0077553300000000, 0.0000000000000000, 0.0113274700000000 ] - [ -0.0074155000000000, -0.0000579900000000, 0.0114056700000000 ] - [ -0.0074155000000000, 0.0000579900000000, 0.0114056700000000 ] - [ 0.0024459100000000, 0.0038989500000000, -0.0102536000000000 ] - [ 0.0070911500000000, 0.0000000000000000, -0.0115349500000000 ] - [ 0.0024459100000000, -0.0038989500000000, -0.0102536000000000 ] - [ 0.0073830000000000, -0.0001527900000000, -0.0116602000000000 ] - [ 0.0073271100000000, 0.0000000000000000, -0.0115213000000000 ] - [ 0.0073830000000000, 0.0001527900000000, -0.0116602000000000 ] - [ -0.0072213500000000, 0.0001022200000000, 0.0111346400000000 ] - [ -0.0071834300000000, 0.0000000000000000, 0.0112781300000000 ] - [ -0.0072213500000000, -0.0001022200000000, 0.0111346400000000 ] - [ -0.0037798300000000, -0.0030734100000000, 0.0140393300000000 ] - [ -0.0070994800000000, 0.0000000000000000, 0.0113482900000000 ] - [ -0.0037798300000000, 0.0030734100000000, 0.0140393300000000 ] - [ 0.0071084000000000, 0.0000000000000000, -0.0109029500000000 ] - [ 0.0070457600000000, 0.0000426100000000, -0.0113316000000000 ] - [ 0.0070457600000000, -0.0000426100000000, -0.0113316000000000 ] - [ 0.0073770600000000, 0.0000000000000000, -0.0115021900000000 ] - [ 0.0073169600000000, -0.0000182600000000, -0.0114849500000000 ] - [ 0.0073169600000000, 0.0000182600000000, -0.0114849500000000 ] - [ 0.0021778400000000, -0.0004805700000000, -0.0005997500000000 ] - [ 0.0020151700000000, 0.0000000000000000, -0.0003000400000000 ] - [ 0.0021778400000000, 0.0004805700000000, -0.0005997500000000 ] - [ 0.0006885800000000, 0.0008290400000000, 0.0005867000000000 ] - [ 0.0020510800000000, 0.0000000000000000, 0.0007442200000000 ] - [ 0.0006885800000000, -0.0008290400000000, 0.0005867000000000 ] - [ 0.0030464400000000, -0.0010971300000000, 0.0004729800000000 ] - [ 0.0027330000000000, 0.0000000000000000, 0.0002322200000000 ] - [ 0.0030464400000000, 0.0010971300000000, 0.0004729800000000 ] - [ 0.0034191300000000, 0.0004703400000000, -0.0007559100000000 ] - [ 0.0032705400000000, 0.0000000000000000, -0.0004272000000000 ] - [ 0.0034191300000000, -0.0004703400000000, -0.0007559100000000 ] - [ 0.0026389100000000, -0.0000907500000000, -0.0117636800000000 ] - [ 0.0028588600000000, 0.0000000000000000, -0.0115084700000000 ] - [ 0.0026389100000000, 0.0000907500000000, -0.0117636800000000 ] - [ 0.0029825400000000, 0.0000894500000000, -0.0112969500000000 ] - [ 0.0029267000000000, 0.0000000000000000, -0.0112965600000000 ] - [ 0.0029825400000000, -0.0000894500000000, -0.0112969500000000 ] - [ -0.0043717700000000, 0.0000000000000000, -0.0010085800000000 ] - [ -0.0034932100000000, -0.0002818300000000, -0.0003188100000000 ] - [ -0.0034932100000000, 0.0002818300000000, -0.0003188100000000 ] - [ -0.0011861800000000, 0.0000000000000000, -0.0006379700000000 ] - [ -0.0024483400000000, 0.0001853100000000, -0.0000055100000000 ] - [ -0.0024483400000000, -0.0001853100000000, -0.0000055100000000 ] - [ -0.0028655300000000, 0.0000000000000000, 0.0126540700000000 ] - [ -0.0027004100000000, -0.0008022300000000, 0.0113766200000000 ] - [ -0.0027004100000000, 0.0008022300000000, 0.0113766200000000 ] - [ -0.0034019700000000, 0.0000000000000000, 0.0103978200000000 ] - [ -0.0029983600000000, 0.0001152200000000, 0.0110919600000000 ] - [ -0.0029983600000000, -0.0001152200000000, 0.0110919600000000 ] - [ -0.0020851100000000, 0.0000000000000000, 0.0021714400000000 ] - [ -0.0020353900000000, -0.0002046800000000, 0.0003947000000000 ] - [ -0.0020353900000000, 0.0002046800000000, 0.0003947000000000 ] - [ -0.0019660100000000, 0.0000000000000000, -0.0007653800000000 ] - [ -0.0019547300000000, 0.0000716500000000, -0.0006670000000000 ] - [ -0.0019547300000000, -0.0000716500000000, -0.0006670000000000 ] - [ 0.0015248600000000, 0.0000000000000000, -0.0000694100000000 ] - [ 0.0017619700000000, -0.0000545400000000, -0.0000383300000000 ] - [ 0.0017619700000000, 0.0000545400000000, -0.0000383300000000 ] - [ 0.0022484900000000, 0.0000000000000000, 0.0007241200000000 ] - [ 0.0020496600000000, 0.0000721000000000, 0.0006271500000000 ] - [ 0.0020496600000000, -0.0000721000000000, 0.0006271500000000 ] - [ 0.0033315500000000, 0.0000000000000000, -0.0000861500000000 ] - [ 0.0033172400000000, -0.0000825000000000, 0.0000965900000000 ] - [ 0.0033172400000000, 0.0000825000000000, 0.0000965900000000 ] - [ 0.0023850800000000, 0.0000000000000000, -0.0002547100000000 ] - [ 0.0026594200000000, 0.0000910600000000, -0.0001894000000000 ] - [ 0.0026594200000000, -0.0000910600000000, -0.0001894000000000 ] - [ 0.0034137700000000, 0.0000000000000000, -0.0119081500000000 ] - [ 0.0030693100000000, -0.0000951100000000, -0.0116211200000000 ] - [ 0.0030693100000000, 0.0000951100000000, -0.0116211200000000 ] - [ 0.0014717400000000, 0.0000000000000000, -0.0122279300000000 ] - [ 0.0027118400000000, 0.0007973500000000, -0.0115371900000000 ] - [ 0.0027118400000000, -0.0007973500000000, -0.0115371900000000 ] - [ -0.0027507400000000, -0.0001530400000000, -0.0003040400000000 ] - [ -0.0028257000000000, 0.0000000000000000, -0.0002312500000000 ] - [ -0.0027507400000000, 0.0001530400000000, -0.0003040400000000 ] - [ -0.0045280200000000, 0.0001227700000000, -0.0002715600000000 ] - [ -0.0034134600000000, 0.0000000000000000, 0.0000801800000000 ] - [ -0.0045280200000000, -0.0001227700000000, -0.0002715600000000 ] - [ -0.0031804600000000, -0.0001117600000000, 0.0116829700000000 ] - [ -0.0029460500000000, 0.0000000000000000, 0.0115267800000000 ] - [ -0.0031804600000000, 0.0001117600000000, 0.0116829700000000 ] - [ -0.0029144800000000, 0.0000292400000000, 0.0111467200000000 ] - [ -0.0029041900000000, 0.0000000000000000, 0.0112540000000000 ] - [ -0.0029144800000000, -0.0000292400000000, 0.0111467200000000 ] - [ -0.0006787000000000, -0.0001682800000000, 0.0002321300000000 ] - [ -0.0016761000000000, 0.0000000000000000, 0.0001082100000000 ] - [ -0.0006787000000000, 0.0001682800000000, 0.0002321300000000 ] - [ -0.0020802500000000, 0.0001892400000000, -0.0008117900000000 ] - [ -0.0020384400000000, 0.0000000000000000, -0.0006848900000000 ] - [ -0.0020802500000000, -0.0001892400000000, -0.0008117900000000 ]- atom: 1 displacement: [ 0.0026676959266065, 0.0000000000000000, -0.0096376033557709 ] forces: - [ -0.0064553900000000, 0.0000000000000000, 0.0312847300000000 ] - [ 0.0005483100000000, 0.0000332800000000, 0.0018142900000000 ] - [ 0.0005483100000000, -0.0000332800000000, 0.0018142900000000 ] - [ 0.0009115100000000, 0.0000000000000000, -0.0000848700000000 ] - [ 0.0008778500000000, 0.0000081800000000, 0.0000479300000000 ] - [ 0.0008778500000000, -0.0000081800000000, 0.0000479300000000 ] - [ -0.0008692300000000, -0.0000532500000000, -0.0010788000000000 ] - [ -0.0008387500000000, 0.0000000000000000, -0.0009529300000000 ] - [ -0.0008692300000000, 0.0000532500000000, -0.0010788000000000 ] - [ 0.0008043700000000, 0.0010387600000000, 0.0000150000000000 ] - [ -0.0007000800000000, 0.0000000000000000, -0.0001750800000000 ] - [ 0.0008043700000000, -0.0010387600000000, 0.0000150000000000 ] - [ 0.0009557600000000, -0.0000242000000000, 0.0010645300000000 ] - [ 0.0008563800000000, 0.0000000000000000, 0.0009394100000000 ] - [ 0.0009557600000000, 0.0000242000000000, 0.0010645300000000 ] - [ 0.0007134100000000, 0.0000013000000000, 0.0001535800000000 ] - [ 0.0007456600000000, 0.0000000000000000, 0.0002302900000000 ] - [ 0.0007134100000000, -0.0000013000000000, 0.0001535800000000 ] - [ -0.0007670500000000, 0.0000000000000000, -0.0011776400000000 ] - [ -0.0007681000000000, -0.0000004000000000, -0.0010618200000000 ] - [ -0.0007681000000000, 0.0000004000000000, -0.0010618200000000 ] - [ -0.0011317000000000, 0.0000000000000000, 0.0009919100000000 ] - [ -0.0009241600000000, 0.0000066900000000, 0.0001587400000000 ] - [ -0.0009241600000000, -0.0000066900000000, 0.0001587400000000 ] - [ -0.0100565400000000, -0.0025160300000000, -0.0041493900000000 ] - [ -0.0060707400000000, 0.0000000000000000, -0.0022802900000000 ] - [ -0.0100565400000000, 0.0025160300000000, -0.0041493900000000 ] - [ -0.0048787000000000, 0.0003166000000000, -0.0030381300000000 ] - [ -0.0052366900000000, 0.0000000000000000, -0.0027720200000000 ] - [ -0.0048787000000000, -0.0003166000000000, -0.0030381300000000 ] - [ 0.0077601500000000, 0.0000000000000000, -0.0056491900000000 ] - [ 0.0056931200000000, -0.0010985300000000, 0.0013912800000000 ] - [ 0.0056931200000000, 0.0010985300000000, 0.0013912800000000 ] - [ 0.0088783500000000, 0.0000000000000000, -0.0089042200000000 ] - [ 0.0062725100000000, 0.0013250900000000, 0.0015617300000000 ] - [ 0.0062725100000000, -0.0013250900000000, 0.0015617300000000 ] - [ -0.0040026900000000, 0.0000000000000000, -0.0033030200000000 ] - [ -0.0048681400000000, -0.0006221000000000, -0.0028161300000000 ] - [ -0.0048681400000000, 0.0006221000000000, -0.0028161300000000 ] - [ -0.0067401500000000, 0.0000000000000000, -0.0042824800000000 ] - [ -0.0061409600000000, 0.0005821700000000, -0.0033285200000000 ] - [ -0.0061409600000000, -0.0005821700000000, -0.0033285200000000 ] - [ 0.0058235500000000, -0.0002176700000000, 0.0023218800000000 ] - [ 0.0057754000000000, 0.0000000000000000, 0.0023850200000000 ] - [ 0.0058235500000000, 0.0002176700000000, 0.0023218800000000 ] - [ 0.0048261300000000, 0.0001718000000000, 0.0024705700000000 ] - [ 0.0053078300000000, 0.0000000000000000, 0.0025381100000000 ] - [ 0.0048261300000000, -0.0001718000000000, 0.0024705700000000 ] - [ -0.0077380300000000, 0.0000000000000000, 0.0115018100000000 ] - [ -0.0074250800000000, -0.0000617300000000, 0.0114559200000000 ] - [ -0.0074250800000000, 0.0000617300000000, 0.0114559200000000 ] - [ -0.0065843900000000, 0.0000000000000000, 0.0115210000000000 ] - [ -0.0069269600000000, 0.0000579300000000, 0.0114402400000000 ] - [ -0.0069269600000000, -0.0000579300000000, 0.0114402400000000 ] - [ 0.0118560300000000, -0.0038559600000000, -0.0125791700000000 ] - [ 0.0072580300000000, 0.0000000000000000, -0.0113129600000000 ] - [ 0.0118560300000000, 0.0038559600000000, -0.0125791700000000 ] - [ 0.0069581400000000, 0.0001531100000000, -0.0111860900000000 ] - [ 0.0070184200000000, 0.0000000000000000, -0.0113258200000000 ] - [ 0.0069581400000000, -0.0001531100000000, -0.0111860900000000 ] - [ -0.0071244800000000, -0.0001020000000000, 0.0117115100000000 ] - [ -0.0071597400000000, 0.0000000000000000, 0.0115689300000000 ] - [ -0.0071244800000000, 0.0001020000000000, 0.0117115100000000 ] - [ -0.0105873300000000, 0.0031043000000000, 0.0087846100000000 ] - [ -0.0072421700000000, 0.0000000000000000, 0.0115016400000000 ] - [ -0.0105873300000000, -0.0031043000000000, 0.0087846100000000 ] - [ 0.0072152400000000, 0.0000000000000000, -0.0119459600000000 ] - [ 0.0072929800000000, -0.0000447000000000, -0.0115148000000000 ] - [ 0.0072929800000000, 0.0000447000000000, -0.0115148000000000 ] - [ 0.0069657800000000, 0.0000000000000000, -0.0113438800000000 ] - [ 0.0070262600000000, 0.0000199100000000, -0.0113628200000000 ] - [ 0.0070262600000000, -0.0000199100000000, -0.0113628200000000 ] - [ 0.0016983600000000, 0.0004749900000000, 0.0011354100000000 ] - [ 0.0018584100000000, 0.0000000000000000, 0.0008382200000000 ] - [ 0.0016983600000000, -0.0004749900000000, 0.0011354100000000 ] - [ 0.0032184300000000, -0.0007254700000000, -0.0001656000000000 ] - [ 0.0018217700000000, 0.0000000000000000, -0.0002090400000000 ] - [ 0.0032184300000000, 0.0007254700000000, -0.0001656000000000 ] - [ 0.0029754100000000, 0.0011777800000000, -0.0003500600000000 ] - [ 0.0033078300000000, 0.0000000000000000, -0.0002097100000000 ] - [ 0.0029754100000000, -0.0011777800000000, -0.0003500600000000 ] - [ 0.0026231100000000, -0.0004766000000000, 0.0007807800000000 ] - [ 0.0027721300000000, 0.0000000000000000, 0.0004478700000000 ] - [ 0.0026231100000000, 0.0004766000000000, 0.0007807800000000 ] - [ 0.0031853900000000, 0.0000905900000000, -0.0110319700000000 ] - [ 0.0029660200000000, 0.0000000000000000, -0.0112885600000000 ] - [ 0.0031853900000000, -0.0000905900000000, -0.0110319700000000 ] - [ 0.0028416000000000, -0.0000899200000000, -0.0115004900000000 ] - [ 0.0028970400000000, 0.0000000000000000, -0.0115003700000000 ] - [ 0.0028416000000000, 0.0000899200000000, -0.0115004900000000 ] - [ -0.0016833100000000, 0.0000000000000000, 0.0009798500000000 ] - [ -0.0025489400000000, 0.0002827000000000, 0.0002979100000000 ] - [ -0.0025489400000000, -0.0002827000000000, 0.0002979100000000 ] - [ -0.0048703800000000, 0.0000000000000000, 0.0006193900000000 ] - [ -0.0035929400000000, -0.0001855800000000, -0.0000181000000000 ] - [ -0.0035929400000000, 0.0001855800000000, -0.0000181000000000 ] - [ -0.0030934600000000, 0.0000000000000000, 0.0102581800000000 ] - [ -0.0031238300000000, 0.0007997200000000, 0.0114197700000000 ] - [ -0.0031238300000000, -0.0007997200000000, 0.0114197700000000 ] - [ -0.0024134500000000, 0.0000000000000000, 0.0124072000000000 ] - [ -0.0028262800000000, -0.0001157600000000, 0.0117050600000000 ] - [ -0.0028262800000000, 0.0001157600000000, 0.0117050600000000 ] - [ -0.0017687100000000, 0.0000000000000000, -0.0026955400000000 ] - [ -0.0018396400000000, 0.0002071100000000, -0.0009315500000000 ] - [ -0.0018396400000000, -0.0002071100000000, -0.0009315500000000 ] - [ -0.0019078800000000, 0.0000000000000000, 0.0002325800000000 ] - [ -0.0019233200000000, -0.0000719000000000, 0.0001305400000000 ] - [ -0.0019233200000000, 0.0000719000000000, 0.0001305400000000 ] - [ 0.0023472600000000, 0.0000000000000000, 0.0006102800000000 ] - [ 0.0021130700000000, 0.0000550800000000, 0.0005780100000000 ] - [ 0.0021130700000000, -0.0000550800000000, 0.0005780100000000 ] - [ 0.0016242300000000, 0.0000000000000000, -0.0001892500000000 ] - [ 0.0018240000000000, -0.0000719900000000, -0.0000914800000000 ] - [ 0.0018240000000000, 0.0000719900000000, -0.0000914800000000 ] - [ 0.0027212600000000, 0.0000000000000000, 0.0001131800000000 ] - [ 0.0027261500000000, 0.0000830000000000, -0.0000740000000000 ] - [ 0.0027261500000000, -0.0000830000000000, -0.0000740000000000 ] - [ 0.0036518600000000, 0.0000000000000000, 0.0002761800000000 ] - [ 0.0033811300000000, -0.0000912400000000, 0.0002115300000000 ] - [ 0.0033811300000000, 0.0000912400000000, 0.0002115300000000 ] - [ 0.0024185300000000, 0.0000000000000000, -0.0108877700000000 ] - [ 0.0027561100000000, 0.0000962900000000, -0.0111753000000000 ] - [ 0.0027561100000000, -0.0000962900000000, -0.0111753000000000 ] - [ 0.0043234000000000, 0.0000000000000000, -0.0106630100000000 ] - [ 0.0031152700000000, -0.0007978600000000, -0.0112587400000000 ] - [ 0.0031152700000000, 0.0007978600000000, -0.0112587400000000 ] - [ -0.0032877700000000, 0.0001544800000000, 0.0002840700000000 ] - [ -0.0032129100000000, 0.0000000000000000, 0.0002102400000000 ] - [ -0.0032877700000000, -0.0001544800000000, 0.0002840700000000 ] - [ -0.0015089700000000, -0.0001234100000000, 0.0002515200000000 ] - [ -0.0026245300000000, 0.0000000000000000, -0.0001015000000000 ] - [ -0.0015089700000000, 0.0001234100000000, 0.0002515200000000 ] - [ -0.0026464200000000, 0.0001158500000000, 0.0111141300000000 ] - [ -0.0028816400000000, 0.0000000000000000, 0.0112695500000000 ] - [ -0.0026464200000000, -0.0001158500000000, 0.0111141300000000 ] - [ -0.0029135400000000, -0.0000330100000000, 0.0116493400000000 ] - [ -0.0029240700000000, 0.0000000000000000, 0.0115417500000000 ] - [ -0.0029135400000000, 0.0000330100000000, 0.0116493400000000 ] - [ -0.0031916200000000, 0.0001695700000000, -0.0007703100000000 ] - [ -0.0021999700000000, 0.0000000000000000, -0.0006468400000000 ] - [ -0.0031916200000000, -0.0001695700000000, -0.0007703100000000 ] - [ -0.0017929200000000, -0.0001893900000000, 0.0002758400000000 ] - [ -0.0018358100000000, 0.0000000000000000, 0.0001496900000000 ] - [ -0.0017929200000000, 0.0001893900000000, 0.0002758400000000 ]- atom: 25 displacement: [ 0.0099999992582865, 0.0000000000000000, 0.0000038515282765 ] forces: - [ 0.0011020700000000, 0.0039480000000000, 0.0052563000000000 ] - [ 0.0011020700000000, -0.0039480000000000, 0.0052563000000000 ] - [ 0.0000778300000000, 0.0000000000000000, 0.0008468500000000 ] - [ 0.0007816500000000, 0.0001930300000000, -0.0001919700000000 ] - [ 0.0007816500000000, -0.0001930300000000, -0.0001919700000000 ] - [ 0.0006729200000000, 0.0000000000000000, 0.0001454700000000 ] - [ -0.0028398700000000, 0.0000000000000000, -0.0033906300000000 ] - [ -0.0017775300000000, -0.0002295400000000, -0.0009261800000000 ] - [ -0.0017775300000000, 0.0002295400000000, -0.0009261800000000 ] - [ -0.0028248800000000, 0.0000000000000000, -0.0044743600000000 ] - [ -0.0015022600000000, 0.0003160600000000, -0.0014451900000000 ] - [ -0.0015022600000000, -0.0003160600000000, -0.0014451900000000 ] - [ 0.0033662300000000, 0.0000000000000000, -0.0003995600000000 ] - [ 0.0019920600000000, 0.0004070000000000, 0.0001255300000000 ] - [ 0.0019920600000000, -0.0004070000000000, 0.0001255300000000 ] - [ 0.0013000000000000, 0.0000000000000000, 0.0018760300000000 ] - [ 0.0011209000000000, 0.0002396000000000, 0.0012023200000000 ] - [ 0.0011209000000000, -0.0002396000000000, 0.0012023200000000 ] - [ 0.0000912800000000, 0.0000014100000000, -0.0005412000000000 ] - [ 0.0000912800000000, -0.0000014100000000, -0.0005412000000000 ] - [ -0.0002023900000000, 0.0000000000000000, -0.0005749100000000 ] - [ -0.0000943900000000, 0.0004768700000000, 0.0004393800000000 ] - [ -0.0000943900000000, -0.0004768700000000, 0.0004393800000000 ] - [ -0.0003847400000000, 0.0000000000000000, -0.0001394200000000 ] - [ -0.1498177600000000, 0.0000000000000000, -0.0094562800000000 ] - [ -0.0139526200000000, -0.0014266200000000, -0.0007544400000000 ] - [ -0.0139526200000000, 0.0014266200000000, -0.0007544400000000 ] - [ -0.0068129300000000, 0.0000000000000000, -0.0035070800000000 ] - [ -0.0066070700000000, 0.0001131900000000, -0.0031876100000000 ] - [ -0.0066070700000000, -0.0001131900000000, -0.0031876100000000 ] - [ 0.0196101600000000, 0.0173365000000000, -0.0090087200000000 ] - [ 0.0196101600000000, -0.0173365000000000, -0.0090087200000000 ] - [ 0.0037508200000000, 0.0000000000000000, 0.0016817800000000 ] - [ 0.0041079300000000, 0.0003488000000000, 0.0028134400000000 ] - [ 0.0041079300000000, -0.0003488000000000, 0.0028134400000000 ] - [ 0.0045693500000000, 0.0000000000000000, 0.0024739900000000 ] - [ 0.0015203300000000, 0.0022636200000000, -0.0038673500000000 ] - [ 0.0015203300000000, -0.0022636200000000, -0.0038673500000000 ] - [ -0.0020899500000000, 0.0000000000000000, -0.0026456500000000 ] - [ -0.0045039700000000, 0.0001466600000000, -0.0016946800000000 ] - [ -0.0045039700000000, -0.0001466600000000, -0.0016946800000000 ] - [ -0.0047317600000000, 0.0000000000000000, -0.0019775300000000 ] - [ 0.0273193500000000, 0.0000000000000000, 0.0127280900000000 ] - [ 0.0089109200000000, 0.0014237200000000, 0.0043816200000000 ] - [ 0.0089109200000000, -0.0014237200000000, 0.0043816200000000 ] - [ 0.0071780200000000, 0.0000000000000000, 0.0026434600000000 ] - [ 0.0067925100000000, 0.0001281100000000, 0.0025501500000000 ] - [ 0.0067925100000000, -0.0001281100000000, 0.0025501500000000 ] - [ -0.0090457900000000, -0.0082332100000000, 0.0127989800000000 ] - [ -0.0090457900000000, 0.0082332100000000, 0.0127989800000000 ] - [ -0.0083536800000000, 0.0000000000000000, 0.0110330000000000 ] - [ -0.0071894900000000, -0.0001209000000000, 0.0116937200000000 ] - [ -0.0071894900000000, 0.0001209000000000, 0.0116937200000000 ] - [ -0.0072292800000000, 0.0000000000000000, 0.0115379600000000 ] - [ 0.0190713900000000, 0.0000000000000000, -0.0100380500000000 ] - [ 0.0080709700000000, -0.0010835100000000, -0.0109733700000000 ] - [ 0.0080709700000000, 0.0010835100000000, -0.0109733700000000 ] - [ 0.0073444400000000, 0.0000000000000000, -0.0113768500000000 ] - [ 0.0072864700000000, -0.0000421300000000, -0.0113845700000000 ] - [ 0.0072864700000000, 0.0000421300000000, -0.0113845700000000 ] - [ -0.0047569100000000, 0.0000000000000000, 0.0131070700000000 ] - [ -0.0061134600000000, -0.0003161700000000, 0.0119368900000000 ] - [ -0.0061134600000000, 0.0003161700000000, 0.0119368900000000 ] - [ -0.0067060700000000, 0.0000000000000000, 0.0112081200000000 ] - [ -0.0069894800000000, -0.0001677800000000, 0.0113132400000000 ] - [ -0.0069894800000000, 0.0001677800000000, 0.0113132400000000 ] - [ 0.0151489700000000, -0.0138735400000000, -0.0123574400000000 ] - [ 0.0151489700000000, 0.0138735400000000, -0.0123574400000000 ] - [ 0.0060042700000000, 0.0000000000000000, -0.0121941200000000 ] - [ 0.0069590900000000, -0.0000408300000000, -0.0115422800000000 ] - [ 0.0069590900000000, 0.0000408300000000, -0.0115422800000000 ] - [ 0.0070303300000000, 0.0000000000000000, -0.0114634100000000 ] - [ -0.0020979400000000, 0.0000000000000000, 0.0037372600000000 ] - [ 0.0010258400000000, 0.0023356000000000, 0.0017272200000000 ] - [ 0.0010258400000000, -0.0023356000000000, 0.0017272200000000 ] - [ 0.0029161100000000, 0.0000000000000000, -0.0013178800000000 ] - [ 0.0025324000000000, 0.0003682000000000, -0.0000822900000000 ] - [ 0.0025324000000000, -0.0003682000000000, -0.0000822900000000 ] - [ 0.0241493400000000, 0.0000000000000000, 0.0090516600000000 ] - [ 0.0049486200000000, 0.0023319300000000, -0.0002835100000000 ] - [ 0.0049486200000000, -0.0023319300000000, -0.0002835100000000 ] - [ 0.0035235900000000, 0.0000000000000000, 0.0002128200000000 ] - [ 0.0034822100000000, 0.0000583700000000, 0.0001786500000000 ] - [ 0.0034822100000000, -0.0000583700000000, 0.0001786500000000 ] - [ 0.0151273900000000, 0.0000000000000000, 0.0014355100000000 ] - [ 0.0039598900000000, -0.0015280700000000, -0.0105522000000000 ] - [ 0.0039598900000000, 0.0015280700000000, -0.0105522000000000 ] - [ 0.0027024600000000, 0.0000000000000000, -0.0107478700000000 ] - [ 0.0028496100000000, -0.0001714800000000, -0.0110319400000000 ] - [ 0.0028496100000000, 0.0001714800000000, -0.0110319400000000 ] - [ 0.0079948300000000, -0.0036705500000000, 0.0026766400000000 ] - [ 0.0079948300000000, 0.0036705500000000, 0.0026766400000000 ] - [ -0.0003841900000000, 0.0000000000000000, 0.0000667100000000 ] - [ -0.0022751800000000, 0.0001471000000000, 0.0005804800000000 ] - [ -0.0022751800000000, -0.0001471000000000, 0.0005804800000000 ] - [ -0.0024153000000000, 0.0000000000000000, 0.0003447800000000 ] - [ -0.0060795000000000, -0.0022353400000000, 0.0112493400000000 ] - [ -0.0060795000000000, 0.0022353400000000, 0.0112493400000000 ] - [ -0.0032999000000000, 0.0000000000000000, 0.0115957800000000 ] - [ -0.0030405700000000, -0.0000609000000000, 0.0114542700000000 ] - [ -0.0030405700000000, 0.0000609000000000, 0.0114542700000000 ] - [ -0.0030049900000000, 0.0000000000000000, 0.0114718100000000 ] - [ 0.0072018000000000, -0.0032245000000000, -0.0032400300000000 ] - [ 0.0072018000000000, 0.0032245000000000, -0.0032400300000000 ] - [ -0.0000732200000000, 0.0000000000000000, -0.0004458100000000 ] - [ -0.0013721100000000, -0.0000543900000000, 0.0003068500000000 ] - [ -0.0013721100000000, 0.0000543900000000, 0.0003068500000000 ] - [ -0.0015307900000000, 0.0000000000000000, 0.0000697600000000 ] - [ 0.0030857700000000, 0.0016164100000000, -0.0006295700000000 ] - [ 0.0030857700000000, -0.0016164100000000, -0.0006295700000000 ] - [ 0.0016815000000000, 0.0000000000000000, -0.0002211300000000 ] - [ 0.0011376200000000, 0.0000485400000000, 0.0003853900000000 ] - [ 0.0011376200000000, -0.0000485400000000, 0.0003853900000000 ] - [ 0.0014735800000000, 0.0000000000000000, 0.0003665100000000 ] - [ -0.0016655200000000, 0.0011582000000000, -0.0003331100000000 ] - [ -0.0016655200000000, -0.0011582000000000, -0.0003331100000000 ] - [ 0.0007975800000000, 0.0000000000000000, -0.0001595300000000 ] - [ 0.0025419400000000, 0.0000610200000000, -0.0002989100000000 ] - [ 0.0025419400000000, -0.0000610200000000, -0.0002989100000000 ] - [ 0.0026023900000000, 0.0000000000000000, -0.0001811000000000 ] - [ 0.0008803100000000, -0.0003592400000000, -0.0111648700000000 ] - [ 0.0008803100000000, 0.0003592400000000, -0.0111648700000000 ] - [ 0.0024837500000000, 0.0000000000000000, -0.0115863700000000 ] - [ 0.0028317100000000, -0.0002123800000000, -0.0120825700000000 ] - [ 0.0028317100000000, 0.0002123800000000, -0.0120825700000000 ] - [ 0.0029222200000000, 0.0000000000000000, -0.0116379300000000 ] - [ -0.0090510200000000, 0.0000000000000000, -0.0005806300000000 ] - [ -0.0057738100000000, 0.0001477300000000, -0.0001936100000000 ] - [ -0.0057738100000000, -0.0001477300000000, -0.0001936100000000 ] - [ -0.0039220400000000, 0.0000000000000000, -0.0005550700000000 ] - [ -0.0036753400000000, 0.0000697200000000, -0.0003374400000000 ] - [ -0.0036753400000000, -0.0000697200000000, -0.0003374400000000 ] - [ 0.0186629400000000, 0.0000000000000000, 0.0002678500000000 ] - [ -0.0015991800000000, -0.0031256200000000, 0.0101541700000000 ] - [ -0.0015991800000000, 0.0031256200000000, 0.0101541700000000 ] - [ -0.0027073100000000, 0.0000000000000000, 0.0112879100000000 ] - [ -0.0027930800000000, -0.0000973700000000, 0.0113196100000000 ] - [ -0.0027930800000000, 0.0000973700000000, 0.0113196100000000 ] - [ -0.0108804000000000, 0.0000000000000000, -0.0004624300000000 ] - [ -0.0035914200000000, 0.0003062100000000, -0.0004545400000000 ] - [ -0.0035914200000000, -0.0003062100000000, -0.0004545400000000 ] - [ -0.0025597600000000, 0.0000000000000000, -0.0006276300000000 ] - [ -0.0023514800000000, 0.0000186900000000, -0.0004990400000000 ] - [ -0.0023514800000000, -0.0000186900000000, -0.0004990400000000 ]- atom: 25 displacement: [ -0.0099999992582865, 0.0000000000000000, -0.0000038515282765 ] forces: - [ 0.0005087700000000, -0.0039753800000000, -0.0041227100000000 ] - [ 0.0005087700000000, 0.0039753800000000, -0.0041227100000000 ] - [ 0.0015115000000000, 0.0000000000000000, 0.0003169700000000 ] - [ 0.0008047900000000, -0.0001952500000000, 0.0013617700000000 ] - [ 0.0008047900000000, 0.0001952500000000, 0.0013617700000000 ] - [ 0.0009133400000000, 0.0000000000000000, 0.0010221000000000 ] - [ 0.0012781400000000, 0.0000000000000000, 0.0022077900000000 ] - [ 0.0002000900000000, 0.0002269300000000, -0.0002406700000000 ] - [ 0.0002000900000000, -0.0002269300000000, -0.0002406700000000 ] - [ 0.0012077200000000, 0.0000000000000000, 0.0033454800000000 ] - [ -0.0000850900000000, -0.0003208500000000, 0.0002882700000000 ] - [ -0.0000850900000000, 0.0003208500000000, 0.0002882700000000 ] - [ -0.0017720900000000, 0.0000000000000000, 0.0015548300000000 ] - [ -0.0004074400000000, -0.0004049400000000, 0.0010371900000000 ] - [ -0.0004074400000000, 0.0004049400000000, 0.0010371900000000 ] - [ 0.0002821600000000, 0.0000000000000000, -0.0007151400000000 ] - [ 0.0004620300000000, -0.0002418400000000, -0.0000421200000000 ] - [ 0.0004620300000000, 0.0002418400000000, -0.0000421200000000 ] - [ -0.0016796700000000, -0.0000028300000000, -0.0006191200000000 ] - [ -0.0016796700000000, 0.0000028300000000, -0.0006191200000000 ] - [ -0.0013838200000000, 0.0000000000000000, -0.0005864100000000 ] - [ -0.0014909300000000, -0.0004783100000000, -0.0016062800000000 ] - [ -0.0014909300000000, 0.0004783100000000, -0.0016062800000000 ] - [ -0.0011994600000000, 0.0000000000000000, -0.0010250300000000 ] - [ 0.1386289600000000, 0.0000000000000000, 0.0044682400000000 ] - [ 0.0027218200000000, 0.0013338500000000, -0.0042299900000000 ] - [ 0.0027218200000000, -0.0013338500000000, -0.0042299900000000 ] - [ -0.0044205700000000, 0.0000000000000000, -0.0014695800000000 ] - [ -0.0046275800000000, -0.0001122500000000, -0.0017899800000000 ] - [ -0.0046275800000000, 0.0001122500000000, -0.0017899800000000 ] - [ -0.0084640900000000, -0.0175626500000000, 0.0141309700000000 ] - [ -0.0084640900000000, 0.0175626500000000, 0.0141309700000000 ] - [ 0.0075113700000000, 0.0000000000000000, 0.0032983300000000 ] - [ 0.0071405800000000, -0.0003499300000000, 0.0021683300000000 ] - [ 0.0071405800000000, 0.0003499300000000, 0.0021683300000000 ] - [ 0.0066768600000000, 0.0000000000000000, 0.0025068400000000 ] - [ -0.0127777500000000, -0.0022730400000000, -0.0011112400000000 ] - [ -0.0127777500000000, 0.0022730400000000, -0.0011112400000000 ] - [ -0.0091584400000000, 0.0000000000000000, -0.0023304100000000 ] - [ -0.0067396600000000, -0.0001463300000000, -0.0032864800000000 ] - [ -0.0067396600000000, 0.0001463300000000, -0.0032864800000000 ] - [ -0.0065117200000000, 0.0000000000000000, -0.0030017100000000 ] - [ -0.0158268500000000, 0.0000000000000000, -0.0075850900000000 ] - [ 0.0023103900000000, -0.0014254100000000, 0.0006139000000000 ] - [ 0.0023103900000000, 0.0014254100000000, 0.0006139000000000 ] - [ 0.0040568000000000, 0.0000000000000000, 0.0023293700000000 ] - [ 0.0044431300000000, -0.0001271700000000, 0.0024243700000000 ] - [ 0.0044431300000000, 0.0001271700000000, 0.0024243700000000 ] - [ -0.0053394500000000, 0.0082240800000000, 0.0100961900000000 ] - [ -0.0053394500000000, -0.0082240800000000, 0.0100961900000000 ] - [ -0.0059937300000000, 0.0000000000000000, 0.0117973500000000 ] - [ -0.0071544200000000, 0.0001211700000000, 0.0111495100000000 ] - [ -0.0071544200000000, -0.0001211700000000, 0.0111495100000000 ] - [ -0.0071137000000000, 0.0000000000000000, 0.0113038600000000 ] - [ -0.0047865700000000, 0.0000000000000000, -0.0128290400000000 ] - [ 0.0062733600000000, 0.0010877900000000, -0.0118602000000000 ] - [ 0.0062733600000000, -0.0010877900000000, -0.0118602000000000 ] - [ 0.0069977100000000, 0.0000000000000000, -0.0114631400000000 ] - [ 0.0070560200000000, 0.0000426000000000, -0.0114548000000000 ] - [ 0.0070560200000000, -0.0000426000000000, -0.0114548000000000 ] - [ -0.0095939400000000, 0.0000000000000000, 0.0097200000000000 ] - [ -0.0082314400000000, 0.0003197100000000, 0.0109034000000000 ] - [ -0.0082314400000000, -0.0003197100000000, 0.0109034000000000 ] - [ -0.0076352800000000, 0.0000000000000000, 0.0116368900000000 ] - [ -0.0073512100000000, 0.0001689100000000, 0.0115287600000000 ] - [ -0.0073512100000000, -0.0001689100000000, 0.0115287600000000 ] - [ -0.0007511100000000, 0.0137007100000000, -0.0105751900000000 ] - [ -0.0007511100000000, -0.0137007100000000, -0.0105751900000000 ] - [ 0.0083147100000000, 0.0000000000000000, -0.0106507800000000 ] - [ 0.0073826400000000, 0.0000412100000000, -0.0112969400000000 ] - [ 0.0073826400000000, -0.0000412100000000, -0.0112969400000000 ] - [ 0.0073114800000000, 0.0000000000000000, -0.0113752900000000 ] - [ 0.0060038200000000, 0.0000000000000000, -0.0032392500000000 ] - [ 0.0028473500000000, -0.0023573600000000, -0.0012035300000000 ] - [ 0.0028473500000000, 0.0023573600000000, -0.0012035300000000 ] - [ 0.0009492600000000, 0.0000000000000000, 0.0018557600000000 ] - [ 0.0013381700000000, -0.0003695500000000, 0.0006180200000000 ] - [ 0.0013381700000000, 0.0003695500000000, 0.0006180200000000 ] - [ -0.0204038500000000, 0.0000000000000000, -0.0094746200000000 ] - [ 0.0010690100000000, -0.0023487700000000, 0.0003083300000000 ] - [ 0.0010690100000000, 0.0023487700000000, 0.0003083300000000 ] - [ 0.0025177800000000, 0.0000000000000000, -0.0001897200000000 ] - [ 0.0025597000000000, -0.0000586000000000, -0.0001546700000000 ] - [ 0.0025597000000000, 0.0000586000000000, -0.0001546700000000 ] - [ -0.0089280900000000, 0.0000000000000000, -0.0236454600000000 ] - [ 0.0018807500000000, 0.0015391900000000, -0.0122445400000000 ] - [ 0.0018807500000000, -0.0015391900000000, -0.0122445400000000 ] - [ 0.0031270800000000, 0.0000000000000000, -0.0120492800000000 ] - [ 0.0029788500000000, 0.0001721300000000, -0.0117652500000000 ] - [ 0.0029788500000000, -0.0001721300000000, -0.0117652500000000 ] - [ -0.0141108800000000, 0.0035785700000000, -0.0026273800000000 ] - [ -0.0141108800000000, -0.0035785700000000, -0.0026273800000000 ] - [ -0.0056735900000000, 0.0000000000000000, -0.0000826600000000 ] - [ -0.0037676400000000, -0.0001475400000000, -0.0006082300000000 ] - [ -0.0037676400000000, 0.0001475400000000, -0.0006082300000000 ] - [ -0.0036283600000000, 0.0000000000000000, -0.0003701000000000 ] - [ 0.0002824600000000, 0.0022361500000000, 0.0115542500000000 ] - [ 0.0002824600000000, -0.0022361500000000, 0.0115542500000000 ] - [ -0.0025253300000000, 0.0000000000000000, 0.0112006100000000 ] - [ -0.0027842800000000, 0.0000616300000000, 0.0113437700000000 ] - [ -0.0027842800000000, -0.0000616300000000, 0.0113437700000000 ] - [ -0.0028198900000000, 0.0000000000000000, 0.0113267500000000 ] - [ -0.0110381200000000, 0.0030731100000000, 0.0026560000000000 ] - [ -0.0110381200000000, -0.0030731100000000, 0.0026560000000000 ] - [ -0.0037908700000000, 0.0000000000000000, -0.0000957600000000 ] - [ -0.0025047700000000, 0.0000541000000000, -0.0008384100000000 ] - [ -0.0025047700000000, -0.0000541000000000, -0.0008384100000000 ] - [ -0.0023457100000000, 0.0000000000000000, -0.0006020600000000 ] - [ 0.0008287600000000, -0.0016060100000000, 0.0011592600000000 ] - [ 0.0008287600000000, 0.0016060100000000, 0.0011592600000000 ] - [ 0.0022019300000000, 0.0000000000000000, 0.0007562600000000 ] - [ 0.0027408800000000, -0.0000479900000000, 0.0001538600000000 ] - [ 0.0027408800000000, 0.0000479900000000, 0.0001538600000000 ] - [ 0.0024043500000000, 0.0000000000000000, 0.0001707100000000 ] - [ 0.0077445200000000, -0.0011524200000000, 0.0003722300000000 ] - [ 0.0077445200000000, 0.0011524200000000, 0.0003722300000000 ] - [ 0.0052571800000000, 0.0000000000000000, 0.0001836400000000 ] - [ 0.0035050900000000, -0.0000613800000000, 0.0003269000000000 ] - [ 0.0035050900000000, 0.0000613800000000, 0.0003269000000000 ] - [ 0.0034449200000000, 0.0000000000000000, 0.0002089700000000 ] - [ 0.0049625100000000, 0.0003615400000000, -0.0116329200000000 ] - [ 0.0049625100000000, -0.0003615400000000, -0.0116329200000000 ] - [ 0.0033438800000000, 0.0000000000000000, -0.0112088700000000 ] - [ 0.0029954700000000, 0.0002142100000000, -0.0107111000000000 ] - [ 0.0029954700000000, -0.0002142100000000, -0.0107111000000000 ] - [ 0.0029042600000000, 0.0000000000000000, -0.0111583100000000 ] - [ 0.0030108700000000, 0.0000000000000000, 0.0005606000000000 ] - [ -0.0002584100000000, -0.0001496600000000, 0.0001707000000000 ] - [ -0.0002584100000000, 0.0001496600000000, 0.0001707000000000 ] - [ -0.0021180600000000, 0.0000000000000000, 0.0005345400000000 ] - [ -0.0023659700000000, -0.0000699800000000, 0.0003159200000000 ] - [ -0.0023659700000000, 0.0000699800000000, 0.0003159200000000 ] - [ -0.0229173300000000, 0.0000000000000000, 0.0219657100000000 ] - [ -0.0042052900000000, 0.0031019600000000, 0.0126380200000000 ] - [ -0.0042052900000000, -0.0031019600000000, 0.0126380200000000 ] - [ -0.0031172500000000, 0.0000000000000000, 0.0115146600000000 ] - [ -0.0030312700000000, 0.0000978900000000, 0.0114820500000000 ] - [ -0.0030312700000000, -0.0000978900000000, 0.0114820500000000 ] - [ 0.0069824000000000, 0.0000000000000000, -0.0000715000000000 ] - [ -0.0002826800000000, -0.0003093700000000, -0.0000780300000000 ] - [ -0.0002826800000000, 0.0003093700000000, -0.0000780300000000 ] - [ -0.0013100600000000, 0.0000000000000000, 0.0000952900000000 ] - [ -0.0015199600000000, -0.0000188400000000, -0.0000333700000000 ] - [ -0.0015199600000000, 0.0000188400000000, -0.0000333700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0047263100000000, 0.0007978300000000, 0.0042815000000000 ] - [ -0.0031675300000000, 0.0007760400000000, -0.0031297400000000 ] - [ 0.0007898000000000, 0.0009631800000000, 0.0005808000000000 ] - [ 0.0010194700000000, -0.0001500600000000, 0.0003181100000000 ] - [ 0.0005639200000000, -0.0001514700000000, 0.0008447600000000 ] - [ 0.0007914900000000, 0.0003078000000000, 0.0005822800000000 ] - [ -0.0007883100000000, -0.0028874300000000, -0.0005974300000000 ] - [ -0.0010380700000000, 0.0011668100000000, 0.0004921300000000 ] - [ -0.0005463800000000, 0.0011650200000000, -0.0016503200000000 ] - [ -0.0007988900000000, -0.0036807900000000, -0.0005611200000000 ] - [ -0.0004482000000000, 0.0013204300000000, -0.0018659400000000 ] - [ -0.0011315600000000, 0.0013130900000000, 0.0006924600000000 ] - [ 0.0007926000000000, -0.0013158700000000, 0.0005843700000000 ] - [ 0.0012475300000000, 0.0007164200000000, 0.0000620700000000 ] - [ 0.0003385000000000, 0.0007154700000000, 0.0011010600000000 ] - [ 0.0007911400000000, -0.0011330900000000, 0.0005791800000000 ] - [ 0.0010013800000000, 0.0006286600000000, 0.0012459800000000 ] - [ 0.0005833700000000, 0.0006284000000000, -0.0000793400000000 ] - [ -0.0011602100000000, -0.0001808400000000, -0.0009099300000000 ] - [ -0.0004213500000000, -0.0001827800000000, -0.0002531800000000 ] - [ -0.0007909500000000, 0.0003715000000000, -0.0005811400000000 ] - [ -0.0007572800000000, -0.0001511400000000, -0.0003919400000000 ] - [ -0.0008248100000000, -0.0001546000000000, -0.0007668700000000 ] - [ -0.0007912400000000, 0.0003077600000000, -0.0005811400000000 ] - [ -0.0057800700000000, -0.0953334000000000, -0.0023841900000000 ] - [ -0.0042254900000000, 0.0222957000000000, -0.0006405800000000 ] - [ -0.0069854000000000, 0.0219919100000000, -0.0043058600000000 ] - [ -0.0056198300000000, -0.0011846200000000, -0.0024889900000000 ] - [ -0.0057328300000000, 0.0005897700000000, -0.0024903100000000 ] - [ -0.0055072400000000, 0.0005906600000000, -0.0024870600000000 ] - [ 0.0230271400000000, 0.0014367500000000, -0.0001299900000000 ] - [ -0.0118730900000000, 0.0013687200000000, 0.0051031800000000 ] - [ 0.0056122900000000, 0.0035546800000000, 0.0024921100000000 ] - [ 0.0059668700000000, -0.0004636500000000, 0.0033372900000000 ] - [ 0.0052693100000000, -0.0004670900000000, 0.0016394500000000 ] - [ 0.0056181800000000, 0.0009407200000000, 0.0024876400000000 ] - [ -0.0078770100000000, -0.0009788800000000, -0.0027219100000000 ] - [ -0.0033401900000000, -0.0010000500000000, -0.0022585600000000 ] - [ -0.0056152600000000, 0.0020404700000000, -0.0024866200000000 ] - [ -0.0057655800000000, -0.0003001600000000, -0.0025796200000000 ] - [ -0.0054722000000000, -0.0003029000000000, -0.0023952500000000 ] - [ -0.0056192100000000, 0.0006082600000000, -0.0024875600000000 ] - [ 0.0055658400000000, -0.0090375600000000, 0.0024777100000000 ] - [ 0.0070476000000000, 0.0039739000000000, 0.0031497000000000 ] - [ 0.0041991200000000, 0.0039681900000000, 0.0018362100000000 ] - [ 0.0056214600000000, -0.0009641700000000, 0.0024892200000000 ] - [ 0.0057488100000000, 0.0004866200000000, 0.0024466500000000 ] - [ 0.0054926400000000, 0.0004875900000000, 0.0025310100000000 ] - [ -0.0178118200000000, 0.0022014000000000, 0.0059332400000000 ] - [ 0.0035387600000000, 0.0021810300000000, 0.0170258600000000 ] - [ -0.0071666300000000, 0.0023939800000000, 0.0114160300000000 ] - [ -0.0071880200000000, -0.0001771800000000, 0.0112545700000000 ] - [ -0.0071534400000000, -0.0001779700000000, 0.0115899800000000 ] - [ -0.0071708800000000, 0.0003675500000000, 0.0114215500000000 ] - [ 0.0072022400000000, -0.0005260300000000, -0.0114162100000000 ] - [ 0.0062234300000000, 0.0002585900000000, -0.0114515000000000 ] - [ 0.0081135300000000, 0.0002667900000000, -0.0113882800000000 ] - [ 0.0071708600000000, -0.0001352600000000, -0.0114200000000000 ] - [ 0.0072376900000000, 0.0000707700000000, -0.0114108100000000 ] - [ 0.0071045500000000, 0.0000709800000000, -0.0114286500000000 ] - [ -0.0071703200000000, -0.0003314700000000, 0.0114222000000000 ] - [ -0.0072795800000000, 0.0001955900000000, 0.0111357300000000 ] - [ -0.0070611000000000, 0.0001969500000000, 0.0117061100000000 ] - [ -0.0071704800000000, -0.0002030200000000, 0.0114206000000000 ] - [ -0.0075157200000000, 0.0001038800000000, 0.0114247100000000 ] - [ -0.0068273200000000, 0.0001045800000000, 0.0114170000000000 ] - [ -0.0082083200000000, 0.0016913200000000, -0.0132417300000000 ] - [ 0.0227168600000000, 0.0016997400000000, -0.0096683300000000 ] - [ 0.0071744300000000, 0.0024845400000000, -0.0114142600000000 ] - [ 0.0070230000000000, -0.0001567400000000, -0.0113114600000000 ] - [ 0.0073189000000000, -0.0001575200000000, -0.0115296400000000 ] - [ 0.0071711000000000, 0.0003260300000000, -0.0114196900000000 ] - [ 0.0019342500000000, 0.0027513100000000, 0.0002723400000000 ] - [ 0.0028927900000000, -0.0013173100000000, -0.0000009300000000 ] - [ 0.0009831100000000, -0.0013260300000000, 0.0005370300000000 ] - [ 0.0019386400000000, 0.0011891300000000, 0.0002648000000000 ] - [ 0.0024571300000000, -0.0005709400000000, 0.0011848400000000 ] - [ 0.0014208500000000, -0.0005717800000000, -0.0006463300000000 ] - [ 0.0029955700000000, 0.0110399300000000, 0.0000339200000000 ] - [ 0.0063604000000000, -0.0024497800000000, 0.0002100400000000 ] - [ -0.0002807100000000, -0.0024379800000000, -0.0001861200000000 ] - [ 0.0030226000000000, 0.0002933800000000, 0.0000132800000000 ] - [ 0.0030746000000000, -0.0001431100000000, -0.0000110200000000 ] - [ 0.0029703500000000, -0.0001435100000000, 0.0000371800000000 ] - [ 0.0029616500000000, 0.0049282500000000, -0.0114254600000000 ] - [ 0.0015311600000000, -0.0017993800000000, -0.0121026000000000 ] - [ 0.0042809900000000, -0.0018197500000000, -0.0107109600000000 ] - [ 0.0029132300000000, 0.0005845000000000, -0.0113991000000000 ] - [ 0.0027707800000000, -0.0002944700000000, -0.0111481600000000 ] - [ 0.0030555400000000, -0.0002954800000000, -0.0116483500000000 ] - [ -0.0026775900000000, 0.0036905400000000, 0.0036778200000000 ] - [ -0.0034865500000000, 0.0041654200000000, -0.0033826000000000 ] - [ -0.0030202600000000, -0.0038427200000000, -0.0000185800000000 ] - [ -0.0029629800000000, 0.0002871300000000, -0.0005679700000000 ] - [ -0.0030797800000000, 0.0002878300000000, 0.0005466100000000 ] - [ -0.0030214700000000, -0.0005588700000000, -0.0000109100000000 ] - [ -0.0035940000000000, 0.0003825900000000, 0.0107041400000000 ] - [ -0.0022389900000000, 0.0003985000000000, 0.0120970700000000 ] - [ -0.0029112700000000, -0.0009536700000000, 0.0114001000000000 ] - [ -0.0029277400000000, 0.0000965000000000, 0.0114014800000000 ] - [ -0.0028984100000000, 0.0000962300000000, 0.0113988400000000 ] - [ -0.0029129800000000, -0.0001878400000000, 0.0114001400000000 ] - [ 0.0036053900000000, 0.0108443400000000, 0.0057982000000000 ] - [ -0.0073129800000000, 0.0116144200000000, -0.0069105100000000 ] - [ -0.0019435600000000, -0.0049878800000000, -0.0002610500000000 ] - [ -0.0020207600000000, 0.0003077900000000, 0.0002665200000000 ] - [ -0.0018526100000000, 0.0003087200000000, -0.0007982900000000 ] - [ -0.0019375600000000, -0.0006094500000000, -0.0002662000000000 ] - [ 0.0062721900000000, 0.0010416500000000, 0.0003635300000000 ] - [ -0.0024153600000000, 0.0010562200000000, 0.0001721800000000 ] - [ 0.0019376200000000, -0.0016983200000000, 0.0002671700000000 ] - [ 0.0021135300000000, 0.0002160400000000, 0.0000098400000000 ] - [ 0.0017597400000000, 0.0002175800000000, 0.0005246000000000 ] - [ 0.0019373400000000, -0.0004334100000000, 0.0002681400000000 ] - [ 0.0087282600000000, 0.0009040700000000, 0.0024961000000000 ] - [ -0.0027191800000000, 0.0009127300000000, -0.0024822900000000 ] - [ 0.0030188900000000, -0.0013773600000000, 0.0000118400000000 ] - [ 0.0031441700000000, 0.0001596700000000, 0.0002231200000000 ] - [ 0.0028982900000000, 0.0001605800000000, -0.0001977100000000 ] - [ 0.0030218700000000, -0.0003191700000000, 0.0000127100000000 ] - [ 0.0020927900000000, 0.0003297700000000, -0.0108079100000000 ] - [ 0.0037335400000000, 0.0003321100000000, -0.0119888600000000 ] - [ 0.0029139400000000, -0.0006746400000000, -0.0113994900000000 ] - [ 0.0027658500000000, 0.0001589200000000, -0.0117109600000000 ] - [ 0.0030616600000000, 0.0001602200000000, -0.0110867900000000 ] - [ 0.0029136200000000, -0.0003189800000000, -0.0113984800000000 ] - [ -0.0030164800000000, 0.0013127900000000, -0.0000106400000000 ] - [ -0.0037385600000000, -0.0006522900000000, -0.0000503300000000 ] - [ -0.0023117000000000, -0.0006534100000000, 0.0000272600000000 ] - [ -0.0030226600000000, 0.0002070800000000, -0.0000124300000000 ] - [ -0.0028939400000000, -0.0001019400000000, 0.0000898400000000 ] - [ -0.0031498400000000, -0.0001026500000000, -0.0001129900000000 ] - [ -0.0029163800000000, 0.0062556300000000, 0.0114409100000000 ] - [ -0.0044359500000000, -0.0021487900000000, 0.0109805600000000 ] - [ -0.0014055600000000, -0.0021654000000000, 0.0118233000000000 ] - [ -0.0029130800000000, 0.0005428300000000, 0.0114004400000000 ] - [ -0.0029264100000000, -0.0002695900000000, 0.0111785500000000 ] - [ -0.0028993700000000, -0.0002690400000000, 0.0116213000000000 ] - [ -0.0019598600000000, 0.0011318100000000, -0.0002661900000000 ] - [ -0.0015077600000000, -0.0005554200000000, -0.0001664400000000 ] - [ -0.0023654200000000, -0.0005586600000000, -0.0003666700000000 ] - [ -0.0019372100000000, 0.0003845500000000, -0.0002660300000000 ] - [ -0.0021039900000000, -0.0001907700000000, -0.0005056400000000 ] - [ -0.0017717300000000, -0.0001913700000000, -0.0000280300000000 ]- atom: 25 displacement: [ -0.0026676959266065, 0.0000000000000000, 0.0096376033557709 ] forces: - [ 0.0051841900000000, 0.0025451200000000, 0.0022302100000000 ] - [ 0.0051841900000000, -0.0025451200000000, 0.0022302100000000 ] - [ 0.0012381600000000, 0.0000000000000000, 0.0003702900000000 ] - [ 0.0003896700000000, -0.0001828800000000, 0.0012210700000000 ] - [ 0.0003896700000000, 0.0001828800000000, 0.0012210700000000 ] - [ 0.0006491000000000, 0.0000000000000000, 0.0009264400000000 ] - [ -0.0026064900000000, 0.0000000000000000, 0.0077602000000000 ] - [ -0.0010916800000000, 0.0009379600000000, 0.0004512700000000 ] - [ -0.0010916800000000, -0.0009379600000000, 0.0004512700000000 ] - [ -0.0044303900000000, 0.0000000000000000, 0.0105660900000000 ] - [ -0.0009359600000000, -0.0010380300000000, 0.0004905800000000 ] - [ -0.0009359600000000, 0.0010380300000000, 0.0004905800000000 ] - [ -0.0007793000000000, 0.0000000000000000, 0.0014103800000000 ] - [ 0.0001159700000000, -0.0004269800000000, 0.0009319000000000 ] - [ 0.0001159700000000, 0.0004269800000000, 0.0009319000000000 ] - [ 0.0014732300000000, 0.0000000000000000, 0.0022522100000000 ] - [ 0.0010609100000000, 0.0004291300000000, 0.0013494300000000 ] - [ 0.0010609100000000, -0.0004291300000000, 0.0013494300000000 ] - [ -0.0004877400000000, -0.0000970900000000, -0.0002748300000000 ] - [ -0.0004877400000000, 0.0000970900000000, -0.0002748300000000 ] - [ -0.0007274600000000, 0.0000000000000000, -0.0004156500000000 ] - [ -0.0008673400000000, -0.0000050300000000, -0.0007968800000000 ] - [ -0.0008673400000000, 0.0000050300000000, -0.0007968800000000 ] - [ -0.0008783400000000, 0.0000000000000000, -0.0007361900000000 ] - [ 0.0256617500000000, 0.0000000000000000, -0.1050820000000000 ] - [ -0.0017264500000000, -0.0014207400000000, -0.0139411500000000 ] - [ -0.0017264500000000, 0.0014207400000000, -0.0139411500000000 ] - [ -0.0062852100000000, 0.0000000000000000, 0.0003946100000000 ] - [ -0.0060313700000000, -0.0000261900000000, -0.0007352500000000 ] - [ -0.0060313700000000, 0.0000261900000000, -0.0007352500000000 ] - [ -0.0093060700000000, -0.0071814600000000, 0.0007492200000000 ] - [ -0.0093060700000000, 0.0071814600000000, 0.0007492200000000 ] - [ 0.0053404800000000, 0.0000000000000000, 0.0013647000000000 ] - [ 0.0063276400000000, 0.0007202200000000, 0.0046296700000000 ] - [ 0.0063276400000000, -0.0007202200000000, 0.0046296700000000 ] - [ 0.0058810300000000, 0.0000000000000000, 0.0034365300000000 ] - [ -0.0088410700000000, -0.0003725900000000, -0.0039968900000000 ] - [ -0.0088410700000000, 0.0003725900000000, -0.0039968900000000 ] - [ -0.0067086900000000, 0.0000000000000000, -0.0034288500000000 ] - [ -0.0051488600000000, 0.0000491400000000, -0.0013642400000000 ] - [ -0.0051488600000000, -0.0000491400000000, -0.0013642400000000 ] - [ -0.0053613200000000, 0.0000000000000000, -0.0017473400000000 ] - [ 0.0096478200000000, 0.0000000000000000, -0.0107992800000000 ] - [ 0.0065623000000000, 0.0002567200000000, -0.0030134800000000 ] - [ 0.0065623000000000, -0.0002567200000000, -0.0030134800000000 ] - [ 0.0053561000000000, 0.0000000000000000, 0.0041948000000000 ] - [ 0.0053669600000000, -0.0000733100000000, 0.0037173600000000 ] - [ 0.0053669600000000, 0.0000733100000000, 0.0037173600000000 ] - [ 0.0040574800000000, -0.0095135900000000, 0.0175582400000000 ] - [ 0.0040574800000000, 0.0095135900000000, 0.0175582400000000 ] - [ -0.0078968300000000, 0.0000000000000000, 0.0120932500000000 ] - [ -0.0074132000000000, 0.0002375500000000, 0.0109029900000000 ] - [ -0.0074132000000000, -0.0002375500000000, 0.0109029900000000 ] - [ -0.0072288800000000, 0.0000000000000000, 0.0111484200000000 ] - [ 0.0057614500000000, 0.0000000000000000, -0.0103733300000000 ] - [ 0.0068838600000000, 0.0000730500000000, -0.0112174800000000 ] - [ 0.0068838600000000, -0.0000730500000000, -0.0112174800000000 ] - [ 0.0075319600000000, 0.0000000000000000, -0.0115814800000000 ] - [ 0.0074173500000000, 0.0000010900000000, -0.0115308000000000 ] - [ 0.0074173500000000, -0.0000010900000000, -0.0115308000000000 ] - [ -0.0086139900000000, 0.0000000000000000, 0.0106446100000000 ] - [ -0.0077817500000000, 0.0001201000000000, 0.0112987800000000 ] - [ -0.0077817500000000, -0.0001201000000000, 0.0112987800000000 ] - [ -0.0058865700000000, 0.0000000000000000, 0.0114510200000000 ] - [ -0.0066966700000000, -0.0000744500000000, 0.0113911700000000 ] - [ -0.0066966700000000, 0.0000744500000000, 0.0113911700000000 ] - [ -0.0071102500000000, 0.0081736400000000, -0.0123067600000000 ] - [ -0.0071102500000000, -0.0081736400000000, -0.0123067600000000 ] - [ 0.0070697800000000, 0.0000000000000000, -0.0104090800000000 ] - [ 0.0076378000000000, -0.0001440600000000, -0.0117985200000000 ] - [ 0.0076378000000000, 0.0001440600000000, -0.0117985200000000 ] - [ 0.0073883300000000, 0.0000000000000000, -0.0116467900000000 ] - [ 0.0061042100000000, 0.0000000000000000, -0.0002049200000000 ] - [ 0.0030487900000000, -0.0011057300000000, 0.0000342700000000 ] - [ 0.0030487900000000, 0.0011057300000000, 0.0000342700000000 ] - [ -0.0002461200000000, 0.0000000000000000, -0.0027554000000000 ] - [ 0.0013046900000000, 0.0004695300000000, -0.0004226400000000 ] - [ 0.0013046900000000, -0.0004695300000000, -0.0004226400000000 ] - [ 0.0004573900000000, 0.0000000000000000, 0.0095526700000000 ] - [ 0.0023529000000000, -0.0004840600000000, 0.0017597900000000 ] - [ 0.0023529000000000, 0.0004840600000000, 0.0017597900000000 ] - [ 0.0029748100000000, 0.0000000000000000, -0.0008286400000000 ] - [ 0.0029953900000000, 0.0000883800000000, -0.0005773500000000 ] - [ 0.0029953900000000, -0.0000883800000000, -0.0005773500000000 ] - [ 0.0089033200000000, 0.0000000000000000, 0.0156514000000000 ] - [ 0.0026544400000000, -0.0025995600000000, -0.0093636700000000 ] - [ 0.0026544400000000, 0.0025995600000000, -0.0093636700000000 ] - [ 0.0035668400000000, 0.0000000000000000, -0.0126071200000000 ] - [ 0.0030788800000000, 0.0002200600000000, -0.0119378500000000 ] - [ 0.0030788800000000, -0.0002200600000000, -0.0119378500000000 ] - [ -0.0064062300000000, 0.0023878700000000, 0.0068567000000000 ] - [ -0.0064062300000000, -0.0023878700000000, 0.0068567000000000 ] - [ -0.0030505100000000, 0.0000000000000000, 0.0018481700000000 ] - [ -0.0027241400000000, -0.0004834900000000, -0.0015810600000000 ] - [ -0.0027241400000000, 0.0004834900000000, -0.0015810600000000 ] - [ -0.0029503100000000, 0.0000000000000000, -0.0007182300000000 ] - [ -0.0017445100000000, 0.0002335700000000, 0.0125590100000000 ] - [ -0.0017445100000000, -0.0002335700000000, 0.0125590100000000 ] - [ -0.0026705000000000, 0.0000000000000000, 0.0116644700000000 ] - [ -0.0031210000000000, 0.0000163800000000, 0.0109181800000000 ] - [ -0.0031210000000000, -0.0000163800000000, 0.0109181800000000 ] - [ -0.0030291100000000, 0.0000000000000000, 0.0111321900000000 ] - [ -0.0006898100000000, 0.0018963300000000, 0.0138508400000000 ] - [ -0.0006898100000000, -0.0018963300000000, 0.0138508400000000 ] - [ -0.0028442900000000, 0.0000000000000000, 0.0007864900000000 ] - [ -0.0017376600000000, 0.0003815600000000, -0.0018739900000000 ] - [ -0.0017376600000000, -0.0003815600000000, -0.0018739900000000 ] - [ -0.0018089100000000, 0.0000000000000000, -0.0010523200000000 ] - [ -0.0030009100000000, 0.0001994900000000, 0.0011395800000000 ] - [ -0.0030009100000000, -0.0001994900000000, 0.0011395800000000 ] - [ 0.0010663200000000, 0.0000000000000000, 0.0007712800000000 ] - [ 0.0024867500000000, -0.0001243500000000, -0.0002367100000000 ] - [ 0.0024867500000000, 0.0001243500000000, -0.0002367100000000 ] - [ 0.0022361900000000, 0.0000000000000000, -0.0000434800000000 ] - [ 0.0089258400000000, 0.0000004200000000, 0.0034299200000000 ] - [ 0.0089258400000000, -0.0000004200000000, 0.0034299200000000 ] - [ 0.0040959700000000, 0.0000000000000000, 0.0010785700000000 ] - [ 0.0026604200000000, 0.0000505000000000, -0.0007672800000000 ] - [ 0.0026604200000000, -0.0000505000000000, -0.0007672800000000 ] - [ 0.0028461500000000, 0.0000000000000000, -0.0004948500000000 ] - [ 0.0043658100000000, 0.0003091400000000, -0.0110429200000000 ] - [ 0.0043658100000000, -0.0003091400000000, -0.0110429200000000 ] - [ 0.0032129400000000, 0.0000000000000000, -0.0111630400000000 ] - [ 0.0025063100000000, -0.0001599400000000, -0.0118362900000000 ] - [ 0.0025063100000000, 0.0001599400000000, -0.0118362900000000 ] - [ 0.0027426500000000, 0.0000000000000000, -0.0115495400000000 ] - [ -0.0018994100000000, 0.0000000000000000, 0.0011571100000000 ] - [ -0.0024054600000000, 0.0000229000000000, 0.0007201300000000 ] - [ -0.0024054600000000, -0.0000229000000000, 0.0007201300000000 ] - [ -0.0038100500000000, 0.0000000000000000, -0.0004504300000000 ] - [ -0.0033157100000000, 0.0000017200000000, -0.0002786800000000 ] - [ -0.0033157100000000, -0.0000017200000000, -0.0002786800000000 ] - [ -0.0150753900000000, 0.0000000000000000, 0.0261558200000000 ] - [ -0.0028193200000000, 0.0026214100000000, 0.0132433600000000 ] - [ -0.0028193200000000, -0.0026214100000000, 0.0132433600000000 ] - [ -0.0029742500000000, 0.0000000000000000, 0.0101776800000000 ] - [ -0.0029044700000000, -0.0001646200000000, 0.0108103500000000 ] - [ -0.0029044700000000, 0.0001646200000000, 0.0108103500000000 ] - [ -0.0000548900000000, 0.0000000000000000, -0.0001345400000000 ] - [ -0.0013215700000000, 0.0001417300000000, -0.0000295000000000 ] - [ -0.0013215700000000, -0.0001417300000000, -0.0000295000000000 ] - [ -0.0024536100000000, 0.0000000000000000, -0.0009645600000000 ] - [ -0.0022227200000000, -0.0000678500000000, -0.0007209400000000 ] - [ -0.0022227200000000, 0.0000678500000000, -0.0007209400000000 ]- atom: 25 displacement: [ 0.0026676959266065, 0.0000000000000000, -0.0096376033557709 ] forces: - [ -0.0036182200000000, -0.0025460700000000, -0.0010404500000000 ] - [ -0.0036182200000000, 0.0025460700000000, -0.0010404500000000 ] - [ 0.0003457700000000, 0.0000000000000000, 0.0007996000000000 ] - [ 0.0011925600000000, 0.0001813200000000, -0.0000601200000000 ] - [ 0.0011925600000000, -0.0001813200000000, -0.0000601200000000 ] - [ 0.0009352500000000, 0.0000000000000000, 0.0002346700000000 ] - [ 0.0009908700000000, 0.0000000000000000, -0.0088143100000000 ] - [ -0.0004978300000000, -0.0009334600000000, -0.0016141000000000 ] - [ -0.0004978300000000, 0.0009334600000000, -0.0016141000000000 ] - [ 0.0028776400000000, 0.0000000000000000, -0.0118487200000000 ] - [ -0.0006522700000000, 0.0010423500000000, -0.0016486900000000 ] - [ -0.0006522700000000, -0.0010423500000000, -0.0016486900000000 ] - [ 0.0023771200000000, 0.0000000000000000, -0.0002408700000000 ] - [ 0.0014714200000000, 0.0004266000000000, 0.0002359800000000 ] - [ 0.0014714200000000, -0.0004266000000000, 0.0002359800000000 ] - [ 0.0001180500000000, 0.0000000000000000, -0.0010827200000000 ] - [ 0.0005256300000000, -0.0004278900000000, -0.0001847400000000 ] - [ 0.0005256300000000, 0.0004278900000000, -0.0001847400000000 ] - [ -0.0010955400000000, 0.0000968600000000, -0.0008886300000000 ] - [ -0.0010955400000000, -0.0000968600000000, -0.0008886300000000 ] - [ -0.0008585400000000, 0.0000000000000000, -0.0007480500000000 ] - [ -0.0007182500000000, 0.0000078300000000, -0.0003536600000000 ] - [ -0.0007182500000000, -0.0000078300000000, -0.0003536600000000 ] - [ -0.0007078000000000, 0.0000000000000000, -0.0004191300000000 ] - [ -0.0379650100000000, 0.0000000000000000, 0.0993125100000000 ] - [ -0.0095363900000000, 0.0013755500000000, 0.0089504300000000 ] - [ -0.0095363900000000, -0.0013755500000000, 0.0089504300000000 ] - [ -0.0049579600000000, 0.0000000000000000, -0.0053681200000000 ] - [ -0.0052120900000000, 0.0000306000000000, -0.0042387600000000 ] - [ -0.0052120900000000, -0.0000306000000000, -0.0042387600000000 ] - [ 0.0204855100000000, 0.0071729100000000, 0.0041409900000000 ] - [ 0.0204855100000000, -0.0071729100000000, 0.0041409900000000 ] - [ 0.0058986600000000, 0.0000000000000000, 0.0036034900000000 ] - [ 0.0049009700000000, -0.0007280100000000, 0.0003471900000000 ] - [ 0.0049009700000000, 0.0007280100000000, 0.0003471900000000 ] - [ 0.0053533200000000, 0.0000000000000000, 0.0015452200000000 ] - [ -0.0023734500000000, 0.0003902000000000, -0.0009990700000000 ] - [ -0.0023734500000000, -0.0003902000000000, -0.0009990700000000 ] - [ -0.0045226900000000, 0.0000000000000000, -0.0015538000000000 ] - [ -0.0060899900000000, -0.0000517000000000, -0.0036067800000000 ] - [ -0.0060899900000000, 0.0000517000000000, -0.0036067800000000 ] - [ -0.0058768100000000, 0.0000000000000000, -0.0032231100000000 ] - [ 0.0015739800000000, 0.0000000000000000, 0.0157468600000000 ] - [ 0.0046911700000000, -0.0002477000000000, 0.0079855100000000 ] - [ 0.0046911700000000, 0.0002477000000000, 0.0079855100000000 ] - [ 0.0058882500000000, 0.0000000000000000, 0.0007890800000000 ] - [ 0.0058766100000000, 0.0000762500000000, 0.0012655200000000 ] - [ 0.0058766100000000, -0.0000762500000000, 0.0012655200000000 ] - [ -0.0183428100000000, 0.0094343400000000, 0.0053328200000000 ] - [ -0.0183428100000000, -0.0094343400000000, 0.0053328200000000 ] - [ -0.0064515200000000, 0.0000000000000000, 0.0107570400000000 ] - [ -0.0069263200000000, -0.0002408200000000, 0.0119438100000000 ] - [ -0.0069263200000000, 0.0002408200000000, 0.0119438100000000 ] - [ -0.0071145800000000, 0.0000000000000000, 0.0116964700000000 ] - [ 0.0086752600000000, 0.0000000000000000, -0.0124315800000000 ] - [ 0.0074622500000000, -0.0000809400000000, -0.0116177200000000 ] - [ 0.0074622500000000, 0.0000809400000000, -0.0116177200000000 ] - [ 0.0068073500000000, 0.0000000000000000, -0.0112600000000000 ] - [ 0.0069225700000000, 0.0000005000000000, -0.0113103700000000 ] - [ 0.0069225700000000, -0.0000005000000000, -0.0113103700000000 ] - [ -0.0057380700000000, 0.0000000000000000, 0.0121977800000000 ] - [ -0.0065613900000000, -0.0001221600000000, 0.0115477400000000 ] - [ -0.0065613900000000, 0.0001221600000000, 0.0115477400000000 ] - [ -0.0084645600000000, 0.0000000000000000, 0.0113936500000000 ] - [ -0.0076476900000000, 0.0000752700000000, 0.0114524800000000 ] - [ -0.0076476900000000, -0.0000752700000000, 0.0114524800000000 ] - [ 0.0215070200000000, -0.0082206300000000, -0.0105427000000000 ] - [ 0.0215070200000000, 0.0082206300000000, -0.0105427000000000 ] - [ 0.0072698000000000, 0.0000000000000000, -0.0124349800000000 ] - [ 0.0067095200000000, 0.0001423800000000, -0.0110421300000000 ] - [ 0.0067095200000000, -0.0001423800000000, -0.0110421300000000 ] - [ 0.0069563300000000, 0.0000000000000000, -0.0111949100000000 ] - [ -0.0021906200000000, 0.0000000000000000, 0.0007584500000000 ] - [ 0.0008231100000000, 0.0011084200000000, 0.0005093100000000 ] - [ 0.0008231100000000, -0.0011084200000000, 0.0005093100000000 ] - [ 0.0041411900000000, 0.0000000000000000, 0.0033144900000000 ] - [ 0.0025704700000000, -0.0004705300000000, 0.0009577300000000 ] - [ 0.0025704700000000, 0.0004705300000000, 0.0009577300000000 ] - [ 0.0053797600000000, 0.0000000000000000, -0.0095285300000000 ] - [ 0.0036909100000000, 0.0004902500000000, -0.0017330700000000 ] - [ 0.0036909100000000, -0.0004902500000000, -0.0017330700000000 ] - [ 0.0030700800000000, 0.0000000000000000, 0.0008556600000000 ] - [ 0.0030468100000000, -0.0000900500000000, 0.0006035300000000 ] - [ 0.0030468100000000, 0.0000900500000000, 0.0006035300000000 ] - [ -0.0024086900000000, 0.0000000000000000, -0.0377485900000000 ] - [ 0.0031719100000000, 0.0025843800000000, -0.0134284000000000 ] - [ 0.0031719100000000, -0.0025843800000000, -0.0134284000000000 ] - [ 0.0022493900000000, 0.0000000000000000, -0.0101828600000000 ] - [ 0.0027463200000000, -0.0002234400000000, -0.0108580800000000 ] - [ 0.0027463200000000, 0.0002234400000000, -0.0108580800000000 ] - [ 0.0002810300000000, -0.0027194700000000, -0.0066198600000000 ] - [ 0.0002810300000000, 0.0027194700000000, -0.0066198600000000 ] - [ -0.0029841800000000, 0.0000000000000000, -0.0018655700000000 ] - [ -0.0033179500000000, 0.0004911900000000, 0.0015663000000000 ] - [ -0.0033179500000000, -0.0004911900000000, 0.0015663000000000 ] - [ -0.0030898800000000, 0.0000000000000000, 0.0006951000000000 ] - [ -0.0040881000000000, -0.0002542500000000, 0.0102461600000000 ] - [ -0.0040881000000000, 0.0002542500000000, 0.0102461600000000 ] - [ -0.0031580800000000, 0.0000000000000000, 0.0111335200000000 ] - [ -0.0027053000000000, -0.0000184200000000, 0.0118827500000000 ] - [ -0.0027053000000000, 0.0000184200000000, 0.0118827500000000 ] - [ -0.0027982300000000, 0.0000000000000000, 0.0116672300000000 ] - [ -0.0030762800000000, -0.0024233300000000, -0.0147108200000000 ] - [ -0.0030762800000000, 0.0024233300000000, -0.0147108200000000 ] - [ -0.0010282900000000, 0.0000000000000000, -0.0013191900000000 ] - [ -0.0021367900000000, -0.0003743800000000, 0.0013338100000000 ] - [ -0.0021367900000000, 0.0003743800000000, 0.0013338100000000 ] - [ -0.0020637800000000, 0.0000000000000000, 0.0005207500000000 ] - [ 0.0068623500000000, -0.0002013500000000, -0.0006063300000000 ] - [ 0.0068623500000000, 0.0002013500000000, -0.0006063300000000 ] - [ 0.0028084900000000, 0.0000000000000000, -0.0002316600000000 ] - [ 0.0013805600000000, 0.0001244300000000, 0.0007700200000000 ] - [ 0.0013805600000000, -0.0001244300000000, 0.0007700200000000 ] - [ 0.0016371900000000, 0.0000000000000000, 0.0005785800000000 ] - [ -0.0029031300000000, -0.0000043500000000, -0.0034005800000000 ] - [ -0.0029031300000000, 0.0000043500000000, -0.0034005800000000 ] - [ 0.0019400000000000, 0.0000000000000000, -0.0010525500000000 ] - [ 0.0033757500000000, -0.0000498700000000, 0.0007905200000000 ] - [ 0.0033757500000000, 0.0000498700000000, 0.0007905200000000 ] - [ 0.0031921700000000, 0.0000000000000000, 0.0005179600000000 ] - [ 0.0014577300000000, -0.0003061100000000, -0.0117469800000000 ] - [ 0.0014577300000000, 0.0003061100000000, -0.0117469800000000 ] - [ 0.0026100600000000, 0.0000000000000000, -0.0116318200000000 ] - [ 0.0033203700000000, 0.0001631500000000, -0.0109610500000000 ] - [ 0.0033203700000000, -0.0001631500000000, -0.0109610500000000 ] - [ 0.0030813700000000, 0.0000000000000000, -0.0112464600000000 ] - [ -0.0041475600000000, 0.0000000000000000, -0.0011684200000000 ] - [ -0.0036438300000000, -0.0000222800000000, -0.0007378100000000 ] - [ -0.0036438300000000, 0.0000222800000000, -0.0007378100000000 ] - [ -0.0022285900000000, 0.0000000000000000, 0.0004270600000000 ] - [ -0.0027285000000000, -0.0000014100000000, 0.0002558600000000 ] - [ -0.0027285000000000, 0.0000014100000000, 0.0002558600000000 ] - [ 0.0098276600000000, 0.0000000000000000, -0.0033889200000000 ] - [ -0.0030028900000000, -0.0026255500000000, 0.0095612000000000 ] - [ -0.0030028900000000, 0.0026255500000000, 0.0095612000000000 ] - [ -0.0028551300000000, 0.0000000000000000, 0.0126155200000000 ] - [ -0.0029217400000000, 0.0001641800000000, 0.0119894500000000 ] - [ -0.0029217400000000, -0.0001641800000000, 0.0119894500000000 ] - [ -0.0038966900000000, 0.0000000000000000, -0.0004049000000000 ] - [ -0.0025604200000000, -0.0001395800000000, -0.0005057300000000 ] - [ -0.0025604200000000, 0.0001395800000000, -0.0005057300000000 ] - [ -0.0014236600000000, 0.0000000000000000, 0.0004296100000000 ] - [ -0.0016524400000000, 0.0000677000000000, 0.0001872700000000 ] - [ -0.0016524400000000, -0.0000677000000000, 0.0001872700000000 ]- atom: 49 displacement: [ 0.0099999992582865, 0.0000000000000000, 0.0000038515282765 ] forces: - [ 0.0008951200000000, -0.0000000000000000, 0.0012013700000000 ] - [ 0.0008320700000000, -0.0000860900000000, 0.0008563400000000 ] - [ 0.0008320700000000, 0.0000860900000000, 0.0008563400000000 ] - [ 0.0013087100000000, -0.0000000000000000, 0.0001148900000000 ] - [ 0.0009341500000000, -0.0000598900000000, 0.0003670500000000 ] - [ 0.0009341500000000, 0.0000598900000000, 0.0003670500000000 ] - [ 0.0018921400000000, -0.0038693000000000, -0.0046813600000000 ] - [ -0.0009619400000000, -0.0000000000000000, -0.0007166100000000 ] - [ 0.0018921400000000, 0.0038693000000000, -0.0046813600000000 ] - [ -0.0009028300000000, -0.0000154900000000, -0.0003944100000000 ] - [ -0.0008620000000000, -0.0000000000000000, -0.0004396900000000 ] - [ -0.0009028300000000, 0.0000154900000000, -0.0003944100000000 ] - [ 0.0008066900000000, 0.0000242300000000, 0.0005347600000000 ] - [ 0.0007899000000000, -0.0000000000000000, 0.0005703800000000 ] - [ 0.0008066900000000, -0.0000242300000000, 0.0005347600000000 ] - [ 0.0004759800000000, 0.0028697400000000, 0.0040413400000000 ] - [ 0.0006500500000000, -0.0000000000000000, 0.0006126500000000 ] - [ 0.0004759800000000, -0.0028697400000000, 0.0040413400000000 ] - [ 0.0012479800000000, -0.0000000000000000, -0.0000781400000000 ] - [ -0.0003713300000000, 0.0003047500000000, -0.0005958900000000 ] - [ -0.0003713300000000, -0.0003047500000000, -0.0005958900000000 ] - [ -0.0006982200000000, -0.0000000000000000, -0.0003404300000000 ] - [ -0.0007277100000000, -0.0000263700000000, -0.0004106400000000 ] - [ -0.0007277100000000, 0.0000263700000000, -0.0004106400000000 ] - [ -0.0075163400000000, -0.0106355400000000, 0.0085646100000000 ] - [ -0.0067941600000000, -0.0000000000000000, -0.0035499100000000 ] - [ -0.0075163400000000, 0.0106355400000000, 0.0085646100000000 ] - [ -0.0056432300000000, -0.0000145000000000, -0.0027451500000000 ] - [ -0.0056803600000000, -0.0000000000000000, -0.0025647100000000 ] - [ -0.0056432300000000, 0.0000145000000000, -0.0027451500000000 ] - [ 0.0175649100000000, -0.0000000000000000, 0.0042728200000000 ] - [ 0.0065194000000000, -0.0009453100000000, 0.0024374100000000 ] - [ 0.0065194000000000, 0.0009453100000000, 0.0024374100000000 ] - [ 0.0057867400000000, -0.0000000000000000, 0.0029110900000000 ] - [ 0.0057309300000000, 0.0000664100000000, 0.0027762300000000 ] - [ 0.0057309300000000, -0.0000664100000000, 0.0027762300000000 ] - [ -0.0031929100000000, -0.0000000000000000, -0.0033020800000000 ] - [ -0.0045599700000000, 0.0001098700000000, -0.0028238600000000 ] - [ -0.0045599700000000, -0.0001098700000000, -0.0028238600000000 ] - [ -0.0051507100000000, -0.0000000000000000, -0.0010217400000000 ] - [ -0.0054380200000000, 0.0003439100000000, -0.0019452200000000 ] - [ -0.0054380200000000, -0.0003439100000000, -0.0019452200000000 ] - [ 0.0136929500000000, 0.0155550500000000, -0.0101822000000000 ] - [ 0.0044531300000000, -0.0000000000000000, 0.0020773500000000 ] - [ 0.0136929500000000, -0.0155550500000000, -0.0101822000000000 ] - [ 0.0054101800000000, 0.0001512000000000, 0.0029158700000000 ] - [ 0.0054795100000000, -0.0000000000000000, 0.0026757200000000 ] - [ 0.0054101800000000, -0.0001512000000000, 0.0029158700000000 ] - [ -0.2139937900000000, -0.0000000000000000, -0.0252655000000000 ] - [ 0.0054576000000000, 0.0010955500000000, 0.0138224400000000 ] - [ 0.0054576000000000, -0.0010955500000000, 0.0138224400000000 ] - [ -0.0072072700000000, -0.0000000000000000, 0.0114183800000000 ] - [ -0.0072257800000000, 0.0000049400000000, 0.0113734400000000 ] - [ -0.0072257800000000, -0.0000049400000000, 0.0113734400000000 ] - [ 0.0080214700000000, -0.0001417500000000, -0.0113687100000000 ] - [ 0.0074654700000000, -0.0000000000000000, -0.0113133600000000 ] - [ 0.0080214700000000, 0.0001417500000000, -0.0113687100000000 ] - [ 0.0077441500000000, 0.0000526700000000, -0.0113796200000000 ] - [ 0.0073420800000000, -0.0000000000000000, -0.0114067300000000 ] - [ 0.0077441500000000, -0.0000526700000000, -0.0113796200000000 ] - [ -0.0060971300000000, -0.0000661300000000, 0.0120799800000000 ] - [ -0.0067535100000000, -0.0000000000000000, 0.0115489400000000 ] - [ -0.0060971300000000, 0.0000661300000000, 0.0120799800000000 ] - [ -0.0070043400000000, 0.0000100500000000, 0.0113635700000000 ] - [ -0.0070339700000000, -0.0000000000000000, 0.0113912600000000 ] - [ -0.0070043400000000, -0.0000100500000000, 0.0113635700000000 ] - [ 0.0047508800000000, -0.0000000000000000, -0.0118257200000000 ] - [ 0.0066898500000000, -0.0000644300000000, -0.0115687100000000 ] - [ 0.0066898500000000, 0.0000644300000000, -0.0115687100000000 ] - [ 0.0064221600000000, -0.0000000000000000, -0.0112115800000000 ] - [ 0.0068204500000000, 0.0000574000000000, -0.0115447200000000 ] - [ 0.0068204500000000, -0.0000574000000000, -0.0115447200000000 ] - [ 0.0000184100000000, 0.0013123900000000, 0.0007154700000000 ] - [ 0.0015830900000000, -0.0000000000000000, 0.0005010900000000 ] - [ 0.0000184100000000, -0.0013123900000000, 0.0007154700000000 ] - [ 0.0018426300000000, 0.0000043300000000, -0.0000028100000000 ] - [ 0.0018522800000000, -0.0000000000000000, 0.0000597900000000 ] - [ 0.0018426300000000, -0.0000043300000000, -0.0000028100000000 ] - [ 0.0018748200000000, 0.0011813500000000, -0.0011342600000000 ] - [ 0.0029055500000000, -0.0000000000000000, -0.0001487600000000 ] - [ 0.0018748200000000, -0.0011813500000000, -0.0011342600000000 ] - [ 0.0026019400000000, 0.0000047100000000, -0.0000268500000000 ] - [ 0.0028647000000000, -0.0000000000000000, 0.0000114800000000 ] - [ 0.0026019400000000, -0.0000047100000000, -0.0000268500000000 ] - [ 0.0021367500000000, 0.0033079000000000, -0.0116981300000000 ] - [ 0.0048928500000000, -0.0000000000000000, -0.0108258200000000 ] - [ 0.0021367500000000, -0.0033079000000000, -0.0116981300000000 ] - [ 0.0030110700000000, -0.0000043300000000, -0.0114503500000000 ] - [ 0.0029980000000000, -0.0000000000000000, -0.0114200200000000 ] - [ 0.0030110700000000, 0.0000043300000000, -0.0114503500000000 ] - [ 0.0648553700000000, -0.0000000000000000, 0.0101063300000000 ] - [ -0.0032579300000000, -0.0002499500000000, -0.0000814500000000 ] - [ -0.0032579300000000, 0.0002499500000000, -0.0000814500000000 ] - [ -0.0030487200000000, -0.0000000000000000, -0.0000757600000000 ] - [ -0.0030287100000000, -0.0000107500000000, -0.0000538100000000 ] - [ -0.0030287100000000, 0.0000107500000000, -0.0000538100000000 ] - [ -0.0041732600000000, -0.0000000000000000, 0.0102815700000000 ] - [ -0.0032595400000000, 0.0001690700000000, 0.0113497100000000 ] - [ -0.0032595400000000, -0.0001690700000000, 0.0113497100000000 ] - [ -0.0032354100000000, -0.0000000000000000, 0.0110403900000000 ] - [ -0.0030573700000000, -0.0000941600000000, 0.0113331900000000 ] - [ -0.0030573700000000, 0.0000941600000000, 0.0113331900000000 ] - [ 0.0001163600000000, -0.0000000000000000, -0.0022408600000000 ] - [ -0.0012788200000000, 0.0012173600000000, -0.0010061200000000 ] - [ -0.0012788200000000, -0.0012173600000000, -0.0010061200000000 ] - [ -0.0014515600000000, -0.0000000000000000, 0.0006186300000000 ] - [ -0.0017672100000000, 0.0001921900000000, 0.0001428900000000 ] - [ -0.0017672100000000, -0.0001921900000000, 0.0001428900000000 ] - [ 0.0900043200000000, -0.0000000000000000, 0.0247633100000000 ] - [ 0.0016273300000000, -0.0002726500000000, 0.0002213100000000 ] - [ 0.0016273300000000, 0.0002726500000000, 0.0002213100000000 ] - [ 0.0019808200000000, -0.0000000000000000, 0.0001379900000000 ] - [ 0.0019782600000000, -0.0000271400000000, 0.0001676400000000 ] - [ 0.0019782600000000, 0.0000271400000000, 0.0001676400000000 ] - [ 0.0031808100000000, -0.0000000000000000, 0.0023628100000000 ] - [ 0.0028387800000000, -0.0010581900000000, 0.0010747700000000 ] - [ 0.0028387800000000, 0.0010581900000000, 0.0010747700000000 ] - [ 0.0036053300000000, -0.0000000000000000, -0.0008677500000000 ] - [ 0.0032726400000000, -0.0002547300000000, -0.0003182900000000 ] - [ 0.0032726400000000, 0.0002547300000000, -0.0003182900000000 ] - [ 0.0004754000000000, -0.0000000000000000, -0.0106427300000000 ] - [ 0.0024906400000000, 0.0000762000000000, -0.0113928200000000 ] - [ 0.0024906400000000, -0.0000762000000000, -0.0113928200000000 ] - [ 0.0027818700000000, -0.0000000000000000, -0.0116615900000000 ] - [ 0.0028266300000000, -0.0000070100000000, -0.0115527400000000 ] - [ 0.0028266300000000, 0.0000070100000000, -0.0115527400000000 ] - [ -0.0054079800000000, -0.0007284600000000, 0.0005768900000000 ] - [ -0.0036383700000000, -0.0000000000000000, 0.0000297800000000 ] - [ -0.0054079800000000, 0.0007284600000000, 0.0005768900000000 ] - [ -0.0031028800000000, -0.0000635600000000, -0.0002867000000000 ] - [ -0.0030789900000000, -0.0000000000000000, -0.0002116500000000 ] - [ -0.0031028800000000, 0.0000635600000000, -0.0002867000000000 ] - [ -0.0005018600000000, 0.0004019700000000, 0.0121553100000000 ] - [ -0.0028557900000000, -0.0000000000000000, 0.0114176200000000 ] - [ -0.0005018600000000, -0.0004019700000000, 0.0121553100000000 ] - [ -0.0024874800000000, -0.0001143400000000, 0.0113720500000000 ] - [ -0.0027906300000000, -0.0000000000000000, 0.0114229600000000 ] - [ -0.0024874800000000, 0.0001143400000000, 0.0113720500000000 ] - [ -0.0027638500000000, -0.0000129800000000, -0.0001984100000000 ] - [ -0.0023233700000000, -0.0000000000000000, -0.0002306300000000 ] - [ -0.0027638500000000, 0.0000129800000000, -0.0001984100000000 ] - [ -0.0027666200000000, -0.0005000700000000, -0.0013151200000000 ] - [ -0.0020903900000000, -0.0000000000000000, -0.0003546700000000 ] - [ -0.0027666200000000, 0.0005000700000000, -0.0013151200000000 ]- atom: 49 displacement: [ -0.0099999992582865, 0.0000000000000000, -0.0000038515282765 ] forces: - [ 0.0006901000000000, -0.0000000000000000, -0.0000325900000000 ] - [ 0.0007559300000000, 0.0000869100000000, 0.0003121200000000 ] - [ 0.0007559300000000, -0.0000869100000000, 0.0003121200000000 ] - [ 0.0002777600000000, -0.0000000000000000, 0.0010385200000000 ] - [ 0.0006550300000000, 0.0000603800000000, 0.0007883100000000 ] - [ 0.0006550300000000, -0.0000603800000000, 0.0007883100000000 ] - [ -0.0035460900000000, 0.0039487000000000, 0.0035746900000000 ] - [ -0.0006265100000000, -0.0000000000000000, -0.0004536000000000 ] - [ -0.0035460900000000, -0.0039487000000000, 0.0035746900000000 ] - [ -0.0006862100000000, 0.0000188200000000, -0.0007661700000000 ] - [ -0.0007258500000000, -0.0000000000000000, -0.0007161100000000 ] - [ -0.0006862100000000, -0.0000188200000000, -0.0007661700000000 ] - [ 0.0007869800000000, -0.0000215300000000, 0.0006321300000000 ] - [ 0.0008000600000000, -0.0000000000000000, 0.0005978800000000 ] - [ 0.0007869800000000, 0.0000215300000000, 0.0006321300000000 ] - [ 0.0011247000000000, -0.0028359500000000, -0.0028488900000000 ] - [ 0.0009405100000000, -0.0000000000000000, 0.0005384500000000 ] - [ 0.0011247000000000, 0.0028359500000000, -0.0028488900000000 ] - [ -0.0028369500000000, -0.0000000000000000, -0.0010996400000000 ] - [ -0.0012184300000000, -0.0003063000000000, -0.0005748300000000 ] - [ -0.0012184300000000, 0.0003063000000000, -0.0005748300000000 ] - [ -0.0008900800000000, -0.0000000000000000, -0.0008148300000000 ] - [ -0.0008602400000000, 0.0000262600000000, -0.0007442600000000 ] - [ -0.0008602400000000, -0.0000262600000000, -0.0007442600000000 ] - [ -0.0038004600000000, 0.0107211500000000, -0.0136573400000000 ] - [ -0.0044337100000000, -0.0000000000000000, -0.0014007300000000 ] - [ -0.0038004600000000, -0.0107211500000000, -0.0136573400000000 ] - [ -0.0056043500000000, 0.0000201900000000, -0.0022301700000000 ] - [ -0.0055615100000000, -0.0000000000000000, -0.0024154300000000 ] - [ -0.0056043500000000, -0.0000201900000000, -0.0022301700000000 ] - [ -0.0062894900000000, -0.0000000000000000, 0.0006920100000000 ] - [ 0.0047265300000000, 0.0009440800000000, 0.0025416600000000 ] - [ 0.0047265300000000, -0.0009440800000000, 0.0025416600000000 ] - [ 0.0054454900000000, -0.0000000000000000, 0.0020671100000000 ] - [ 0.0055041700000000, -0.0000658000000000, 0.0022012900000000 ] - [ 0.0055041700000000, 0.0000658000000000, 0.0022012900000000 ] - [ -0.0080303700000000, -0.0000000000000000, -0.0016594800000000 ] - [ -0.0066754300000000, -0.0001092300000000, -0.0021465000000000 ] - [ -0.0066754300000000, 0.0001092300000000, -0.0021465000000000 ] - [ -0.0060751100000000, -0.0000000000000000, -0.0039575700000000 ] - [ -0.0057950100000000, -0.0003447000000000, -0.0030351000000000 ] - [ -0.0057950100000000, 0.0003447000000000, -0.0030351000000000 ] - [ -0.0022142900000000, -0.0153744200000000, 0.0151099600000000 ] - [ 0.0067675300000000, -0.0000000000000000, 0.0029239100000000 ] - [ -0.0022142900000000, 0.0153744200000000, 0.0151099600000000 ] - [ 0.0058353300000000, -0.0001452500000000, 0.0020695600000000 ] - [ 0.0057616500000000, -0.0000000000000000, 0.0023046500000000 ] - [ 0.0058353300000000, 0.0001452500000000, 0.0020695600000000 ] - [ 0.1985880300000000, -0.0000000000000000, 0.0481176000000000 ] - [ -0.0196912400000000, -0.0012474800000000, 0.0088144300000000 ] - [ -0.0196912400000000, 0.0012474800000000, 0.0088144300000000 ] - [ -0.0071341900000000, -0.0000000000000000, 0.0114264300000000 ] - [ -0.0071152700000000, -0.0000050700000000, 0.0114676400000000 ] - [ -0.0071152700000000, 0.0000050700000000, 0.0114676400000000 ] - [ 0.0063239300000000, 0.0001422800000000, -0.0114793900000000 ] - [ 0.0068799600000000, -0.0000000000000000, -0.0115283400000000 ] - [ 0.0063239300000000, -0.0001422800000000, -0.0114793900000000 ] - [ 0.0065975500000000, -0.0000535300000000, -0.0114625800000000 ] - [ 0.0070003000000000, -0.0000000000000000, -0.0114372600000000 ] - [ 0.0065975500000000, 0.0000535300000000, -0.0114625800000000 ] - [ -0.0082452000000000, 0.0000606200000000, 0.0107677300000000 ] - [ -0.0075895500000000, -0.0000000000000000, 0.0112940400000000 ] - [ -0.0082452000000000, -0.0000606200000000, 0.0107677300000000 ] - [ -0.0073370100000000, -0.0000097300000000, 0.0114809100000000 ] - [ -0.0073066200000000, -0.0000000000000000, 0.0114517000000000 ] - [ -0.0073370100000000, 0.0000097300000000, 0.0114809100000000 ] - [ 0.0095900200000000, -0.0000000000000000, -0.0110133200000000 ] - [ 0.0076617500000000, 0.0000773000000000, -0.0112746300000000 ] - [ 0.0076617500000000, -0.0000773000000000, -0.0112746300000000 ] - [ 0.0079209400000000, -0.0000000000000000, -0.0116353400000000 ] - [ 0.0075227600000000, -0.0000542000000000, -0.0112972300000000 ] - [ 0.0075227600000000, 0.0000542000000000, -0.0112972300000000 ] - [ 0.0038552100000000, -0.0013020800000000, -0.0001701800000000 ] - [ 0.0022937200000000, -0.0000000000000000, 0.0000357700000000 ] - [ 0.0038552100000000, 0.0013020800000000, -0.0001701800000000 ] - [ 0.0020356000000000, -0.0000053200000000, 0.0005393700000000 ] - [ 0.0020251400000000, -0.0000000000000000, 0.0004755000000000 ] - [ 0.0020356000000000, 0.0000053200000000, 0.0005393700000000 ] - [ 0.0041841700000000, -0.0011702100000000, 0.0011443900000000 ] - [ 0.0031353500000000, -0.0000000000000000, 0.0001700800000000 ] - [ 0.0041841700000000, 0.0011702100000000, 0.0011443900000000 ] - [ 0.0034464500000000, -0.0000052200000000, 0.0000526600000000 ] - [ 0.0031813700000000, -0.0000000000000000, 0.0000137900000000 ] - [ 0.0034464500000000, 0.0000052200000000, 0.0000526600000000 ] - [ 0.0034124700000000, -0.0037731900000000, -0.0106444200000000 ] - [ 0.0008950400000000, -0.0000000000000000, -0.0118668300000000 ] - [ 0.0034124700000000, 0.0037731900000000, -0.0106444200000000 ] - [ 0.0028162700000000, 0.0000026500000000, -0.0113493100000000 ] - [ 0.0028287700000000, -0.0000000000000000, -0.0113785900000000 ] - [ 0.0028162700000000, -0.0000026500000000, -0.0113493100000000 ] - [ -0.0755949400000000, -0.0000000000000000, -0.0118758700000000 ] - [ -0.0028300100000000, 0.0002229900000000, 0.0000232600000000 ] - [ -0.0028300100000000, -0.0002229900000000, 0.0000232600000000 ] - [ -0.0029905600000000, -0.0000000000000000, 0.0000516700000000 ] - [ -0.0030114600000000, 0.0000093700000000, 0.0000289700000000 ] - [ -0.0030114600000000, -0.0000093700000000, 0.0000289700000000 ] - [ -0.0016612700000000, -0.0000000000000000, 0.0125023600000000 ] - [ -0.0025673000000000, -0.0001681400000000, 0.0114464800000000 ] - [ -0.0025673000000000, 0.0001681400000000, 0.0114464800000000 ] - [ -0.0025903800000000, -0.0000000000000000, 0.0117630300000000 ] - [ -0.0027682600000000, 0.0000954000000000, 0.0114664500000000 ] - [ -0.0027682600000000, -0.0000954000000000, 0.0114664500000000 ] - [ -0.0039931300000000, -0.0000000000000000, 0.0017124100000000 ] - [ -0.0026005500000000, -0.0012379900000000, 0.0004716900000000 ] - [ -0.0026005500000000, 0.0012379900000000, 0.0004716900000000 ] - [ -0.0024157600000000, -0.0000000000000000, -0.0011595500000000 ] - [ -0.0021057100000000, -0.0001959000000000, -0.0006789800000000 ] - [ -0.0021057100000000, 0.0001959000000000, -0.0006789800000000 ] - [ -0.0803187100000000, -0.0000000000000000, -0.0228303100000000 ] - [ 0.0023089500000000, 0.0002520400000000, 0.0002970100000000 ] - [ 0.0023089500000000, -0.0002520400000000, 0.0002970100000000 ] - [ 0.0018957400000000, -0.0000000000000000, 0.0003976400000000 ] - [ 0.0018972200000000, 0.0000253300000000, 0.0003670900000000 ] - [ 0.0018972200000000, -0.0000253300000000, 0.0003670900000000 ] - [ 0.0028522100000000, -0.0000000000000000, -0.0023467600000000 ] - [ 0.0032007000000000, 0.0010478200000000, -0.0010557700000000 ] - [ 0.0032007000000000, -0.0010478200000000, -0.0010557700000000 ] - [ 0.0024298800000000, -0.0000000000000000, 0.0008835800000000 ] - [ 0.0027671000000000, 0.0002511200000000, 0.0003409000000000 ] - [ 0.0027671000000000, -0.0002511200000000, 0.0003409000000000 ] - [ 0.0053361000000000, -0.0000000000000000, -0.0121522400000000 ] - [ 0.0033342500000000, -0.0000760000000000, -0.0114050200000000 ] - [ 0.0033342500000000, 0.0000760000000000, -0.0114050200000000 ] - [ 0.0030454700000000, -0.0000000000000000, -0.0111370800000000 ] - [ 0.0030010800000000, 0.0000058300000000, -0.0112465700000000 ] - [ 0.0030010800000000, -0.0000058300000000, -0.0112465700000000 ] - [ -0.0006481600000000, 0.0007341500000000, -0.0006168900000000 ] - [ -0.0024006600000000, -0.0000000000000000, -0.0000561300000000 ] - [ -0.0006481600000000, -0.0007341500000000, -0.0006168900000000 ] - [ -0.0029422800000000, 0.0000626400000000, 0.0002621800000000 ] - [ -0.0029655700000000, -0.0000000000000000, 0.0001869300000000 ] - [ -0.0029422800000000, -0.0000626400000000, 0.0002621800000000 ] - [ -0.0053313600000000, -0.0004287700000000, 0.0106466800000000 ] - [ -0.0029719300000000, -0.0000000000000000, 0.0113744000000000 ] - [ -0.0053313600000000, 0.0004287700000000, 0.0106466800000000 ] - [ -0.0033361700000000, 0.0001041100000000, 0.0114196900000000 ] - [ -0.0030347500000000, -0.0000000000000000, 0.0113749400000000 ] - [ -0.0033361700000000, -0.0001041100000000, 0.0114196900000000 ] - [ -0.0011138400000000, 0.0000124700000000, -0.0003373300000000 ] - [ -0.0015526500000000, -0.0000000000000000, -0.0003043500000000 ] - [ -0.0011138400000000, -0.0000124700000000, -0.0003373300000000 ] - [ -0.0011135900000000, 0.0005008500000000, 0.0007822100000000 ] - [ -0.0017833600000000, -0.0000000000000000, -0.0001782700000000 ] - [ -0.0011135900000000, -0.0005008500000000, 0.0007822100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007909300000000, -0.0001315200000000, 0.0005810600000000 ] - [ 0.0006972000000000, 0.0000729300000000, 0.0004919000000000 ] - [ 0.0008870200000000, 0.0000714400000000, 0.0006728200000000 ] - [ 0.0007899500000000, -0.0001246000000000, 0.0005816600000000 ] - [ 0.0007230500000000, 0.0000596400000000, 0.0006226800000000 ] - [ 0.0008607800000000, 0.0000583100000000, 0.0005392600000000 ] - [ -0.0049704000000000, 0.0016027000000000, 0.0023244600000000 ] - [ -0.0007871300000000, 0.0004761400000000, -0.0005860800000000 ] - [ 0.0033181800000000, 0.0015520800000000, -0.0034283900000000 ] - [ -0.0007884100000000, -0.0000815100000000, -0.0007407600000000 ] - [ -0.0007915800000000, 0.0001751100000000, -0.0005809400000000 ] - [ -0.0007954200000000, -0.0000838400000000, -0.0004247100000000 ] - [ 0.0008592900000000, -0.0000841500000000, 0.0004947000000000 ] - [ 0.0007918300000000, 0.0001759800000000, 0.0005823900000000 ] - [ 0.0007261700000000, -0.0000861100000000, 0.0006680000000000 ] - [ 0.0028708200000000, 0.0011140800000000, 0.0043912700000000 ] - [ 0.0007901000000000, 0.0004445400000000, 0.0005755800000000 ] - [ -0.0012587000000000, 0.0010778700000000, -0.0031623300000000 ] - [ -0.0007714600000000, 0.0002106700000000, -0.0005765600000000 ] - [ -0.0006069800000000, 0.0000139200000000, -0.0004867800000000 ] - [ -0.0009782600000000, 0.0000111000000000, -0.0006799800000000 ] - [ -0.0007915000000000, -0.0000494700000000, -0.0005818000000000 ] - [ -0.0007796400000000, 0.0000240600000000, -0.0005978000000000 ] - [ -0.0008036400000000, 0.0000233400000000, -0.0005653800000000 ] - [ -0.0138871200000000, 0.0022701300000000, -0.0146832500000000 ] - [ -0.0056127300000000, 0.0023921000000000, -0.0024664200000000 ] - [ 0.0025628800000000, 0.0021097800000000, 0.0095318000000000 ] - [ -0.0057409400000000, -0.0001764800000000, -0.0022730900000000 ] - [ -0.0056191500000000, 0.0003654100000000, -0.0024904400000000 ] - [ -0.0055002900000000, -0.0001816800000000, -0.0027020700000000 ] - [ 0.0055330900000000, -0.0005276100000000, 0.0024768200000000 ] - [ 0.0045431200000000, 0.0002681200000000, 0.0022694000000000 ] - [ 0.0067139100000000, 0.0002534100000000, 0.0027111600000000 ] - [ 0.0056199200000000, -0.0001370200000000, 0.0024882800000000 ] - [ 0.0055787200000000, 0.0000692600000000, 0.0024774100000000 ] - [ 0.0056633700000000, 0.0000682100000000, 0.0024993600000000 ] - [ -0.0056197000000000, -0.0003340400000000, -0.0024832900000000 ] - [ -0.0053008900000000, 0.0001975600000000, -0.0025215900000000 ] - [ -0.0059382200000000, 0.0001923000000000, -0.0024486500000000 ] - [ -0.0056173500000000, -0.0002040000000000, -0.0024863000000000 ] - [ -0.0054534600000000, 0.0001034100000000, -0.0023655800000000 ] - [ -0.0057891100000000, 0.0001011100000000, -0.0026129400000000 ] - [ 0.0194862000000000, 0.0017502200000000, -0.0022296900000000 ] - [ 0.0056026800000000, 0.0024835100000000, 0.0025050000000000 ] - [ -0.0080928200000000, 0.0016370800000000, 0.0071502800000000 ] - [ 0.0056611100000000, -0.0001566200000000, 0.0026491300000000 ] - [ 0.0056203200000000, 0.0003238800000000, 0.0024875700000000 ] - [ 0.0055795600000000, -0.0001610800000000, 0.0023302900000000 ] - [ -0.0074365200000000, -0.3059472400000000, 0.0126766200000000 ] - [ -0.0083474900000000, 0.0106910400000000, 0.0172804900000000 ] - [ -0.0059993100000000, 0.0107092500000000, 0.0055901600000000 ] - [ -0.0071707500000000, -0.0000324700000000, 0.0114206600000000 ] - [ -0.0071752600000000, 0.0000400500000000, 0.0114242400000000 ] - [ -0.0071666400000000, 0.0000391000000000, 0.0114177500000000 ] - [ 0.0070291400000000, 0.0000147800000000, -0.0115101800000000 ] - [ 0.0071725100000000, 0.0000833300000000, -0.0114209800000000 ] - [ 0.0073126400000000, 0.0000151100000000, -0.0113280700000000 ] - [ 0.0072241500000000, -0.0000138500000000, -0.0114190000000000 ] - [ 0.0071703900000000, 0.0000326100000000, -0.0114206700000000 ] - [ 0.0071193700000000, -0.0000131800000000, -0.0114228800000000 ] - [ -0.0071114000000000, -0.0001183100000000, 0.0113649700000000 ] - [ -0.0071716600000000, 0.0001191400000000, 0.0114204300000000 ] - [ -0.0072392200000000, -0.0001174000000000, 0.0114757200000000 ] - [ -0.0071811600000000, -0.0000116800000000, 0.0114187700000000 ] - [ -0.0071710200000000, 0.0000237300000000, 0.0114208500000000 ] - [ -0.0071608600000000, -0.0000117100000000, 0.0114236300000000 ] - [ 0.0071770800000000, -0.0019169700000000, -0.0114213100000000 ] - [ 0.0070988100000000, 0.0003125100000000, -0.0107416800000000 ] - [ 0.0072411400000000, 0.0003074500000000, -0.0120977100000000 ] - [ 0.0071707300000000, -0.0002679400000000, -0.0114166000000000 ] - [ 0.0072265300000000, 0.0001022900000000, -0.0115312000000000 ] - [ 0.0071157600000000, 0.0000990800000000, -0.0113082600000000 ] - [ 0.0021273800000000, 0.0001500400000000, 0.0004261200000000 ] - [ 0.0019365800000000, -0.0003562100000000, 0.0002676000000000 ] - [ 0.0017649400000000, 0.0001589500000000, 0.0001097600000000 ] - [ 0.0019707100000000, 0.0000362400000000, 0.0003220100000000 ] - [ 0.0019375300000000, -0.0000738400000000, 0.0002677700000000 ] - [ 0.0019044900000000, 0.0000374300000000, 0.0002143100000000 ] - [ 0.0039249200000000, 0.0002541800000000, -0.0000721900000000 ] - [ 0.0030171200000000, -0.0003395100000000, 0.0000102300000000 ] - [ 0.0021333200000000, 0.0002662100000000, 0.0001048700000000 ] - [ 0.0030321500000000, 0.0000268400000000, -0.0000266500000000 ] - [ 0.0030227000000000, -0.0000582800000000, 0.0000127900000000 ] - [ 0.0030126700000000, 0.0000275000000000, 0.0000507200000000 ] - [ 0.0068613100000000, 0.1086573100000000, -0.0280110400000000 ] - [ 0.0029172100000000, -0.0094918000000000, -0.0114208000000000 ] - [ -0.0007941700000000, 0.1015308700000000, 0.0041116300000000 ] - [ 0.0029129200000000, 0.0000528000000000, -0.0114128200000000 ] - [ 0.0029134000000000, -0.0001102100000000, -0.0113986400000000 ] - [ 0.0029138800000000, 0.0000538700000000, -0.0113850400000000 ] - [ -0.0029534600000000, 0.0333649100000000, -0.0000463600000000 ] - [ -0.0024033700000000, -0.0010360500000000, 0.0005808500000000 ] - [ -0.0036892500000000, -0.0010078200000000, -0.0006224900000000 ] - [ -0.0030215600000000, 0.0000932000000000, -0.0000119600000000 ] - [ -0.0030032500000000, -0.0000483800000000, 0.0000055600000000 ] - [ -0.0030399200000000, -0.0000470800000000, -0.0000293700000000 ] - [ -0.0029120900000000, 0.0002681000000000, 0.0113974400000000 ] - [ -0.0028626300000000, -0.0000680600000000, 0.0115231800000000 ] - [ -0.0029644700000000, -0.0000655200000000, 0.0112718200000000 ] - [ -0.0029130400000000, 0.0000629400000000, 0.0114000600000000 ] - [ -0.0029294500000000, -0.0000339300000000, 0.0113781800000000 ] - [ -0.0028960500000000, -0.0000317300000000, 0.0114208000000000 ] - [ -0.0019343500000000, 0.0016791500000000, -0.0002571900000000 ] - [ -0.0020762300000000, -0.0008153200000000, -0.0000799100000000 ] - [ -0.0017962600000000, -0.0007986500000000, -0.0004582600000000 ] - [ -0.0019352000000000, 0.0004061800000000, -0.0002722200000000 ] - [ -0.0018508400000000, -0.0002172200000000, -0.0005246000000000 ] - [ -0.0020247100000000, -0.0002126100000000, -0.0000097800000000 ] - [ 0.0018884400000000, 0.0339121600000000, 0.0002164300000000 ] - [ 0.0012080900000000, -0.0010005300000000, 0.0007650000000000 ] - [ 0.0027178600000000, -0.0009680800000000, -0.0002261800000000 ] - [ 0.0019382100000000, 0.0001096500000000, 0.0002680300000000 ] - [ 0.0019235100000000, -0.0000566300000000, 0.0002870000000000 ] - [ 0.0019521600000000, -0.0000551000000000, 0.0002488600000000 ] - [ 0.0030139000000000, 0.0009994300000000, 0.0000097600000000 ] - [ 0.0027981300000000, -0.0004519800000000, 0.0001267600000000 ] - [ 0.0032418300000000, -0.0004327700000000, -0.0001013500000000 ] - [ 0.0030207300000000, 0.0002921400000000, 0.0000084100000000 ] - [ 0.0029633200000000, -0.0001563900000000, -0.0002000100000000 ] - [ 0.0030813200000000, -0.0001526200000000, 0.0002256800000000 ] - [ 0.0029112500000000, 0.0003581100000000, -0.0113970500000000 ] - [ 0.0030256800000000, -0.0001108400000000, -0.0114384300000000 ] - [ 0.0027990100000000, -0.0001087700000000, -0.0113590700000000 ] - [ 0.0029132500000000, 0.0000374500000000, -0.0113988700000000 ] - [ 0.0029095000000000, -0.0000200800000000, -0.0114058800000000 ] - [ 0.0029175900000000, -0.0000188100000000, -0.0113915200000000 ] - [ -0.0037952600000000, 0.0004418900000000, -0.0005717900000000 ] - [ -0.0030166600000000, -0.0002576500000000, -0.0000136000000000 ] - [ -0.0022463800000000, 0.0004372400000000, 0.0005423900000000 ] - [ -0.0030561800000000, 0.0000312000000000, -0.0000172600000000 ] - [ -0.0030218600000000, -0.0000636100000000, -0.0000117500000000 ] - [ -0.0029874100000000, 0.0000324700000000, -0.0000061700000000 ] - [ -0.0035210600000000, 0.0010524900000000, 0.0127014500000000 ] - [ -0.0029112600000000, -0.0007654300000000, 0.0113930300000000 ] - [ -0.0023066900000000, 0.0010579400000000, 0.0101019400000000 ] - [ -0.0028559200000000, 0.0001879100000000, 0.0110969900000000 ] - [ -0.0029134000000000, -0.0002499800000000, 0.0114004900000000 ] - [ -0.0029682000000000, 0.0001952800000000, 0.0116950800000000 ] - [ -0.0018446800000000, 0.0000606500000000, -0.0002434000000000 ] - [ -0.0019392500000000, -0.0001365600000000, -0.0002684800000000 ] - [ -0.0020287800000000, 0.0000626600000000, -0.0002932600000000 ] - [ -0.0021863100000000, 0.0000928400000000, -0.0003099300000000 ] - [ -0.0019359400000000, -0.0001340400000000, -0.0002651700000000 ] - [ -0.0016937100000000, 0.0000954300000000, -0.0002276800000000 ]- atom: 49 displacement: [ -0.0026676959266065, 0.0000000000000000, 0.0096376033557709 ] forces: - [ 0.0006238500000000, -0.0000000000000000, 0.0003010000000000 ] - [ 0.0007284000000000, 0.0000704300000000, 0.0004645000000000 ] - [ 0.0007284000000000, -0.0000704300000000, 0.0004645000000000 ] - [ 0.0008388300000000, -0.0000000000000000, 0.0006633200000000 ] - [ 0.0008423500000000, -0.0000087300000000, 0.0006473100000000 ] - [ 0.0008423500000000, 0.0000087300000000, 0.0006473100000000 ] - [ -0.0033923800000000, 0.0021142100000000, 0.0011760100000000 ] - [ -0.0006409000000000, -0.0000000000000000, -0.0006284600000000 ] - [ -0.0033923800000000, -0.0021142100000000, 0.0011760100000000 ] - [ -0.0008075000000000, 0.0000798400000000, -0.0008839300000000 ] - [ -0.0008055100000000, -0.0000000000000000, -0.0007283900000000 ] - [ -0.0008075000000000, -0.0000798400000000, -0.0008839300000000 ] - [ 0.0009148300000000, 0.0000967800000000, 0.0003426500000000 ] - [ 0.0008460700000000, -0.0000000000000000, 0.0004562300000000 ] - [ 0.0009148300000000, -0.0000967800000000, 0.0003426500000000 ] - [ 0.0020938000000000, 0.0014542900000000, 0.0026386500000000 ] - [ 0.0007394100000000, -0.0000000000000000, 0.0004742500000000 ] - [ 0.0020938000000000, -0.0014542900000000, 0.0026386500000000 ] - [ -0.0004163500000000, -0.0000000000000000, 0.0000559800000000 ] - [ -0.0008975400000000, -0.0000186600000000, -0.0004871900000000 ] - [ -0.0008975400000000, 0.0000186600000000, -0.0004871900000000 ] - [ -0.0007775200000000, -0.0000000000000000, -0.0007154800000000 ] - [ -0.0007855900000000, 0.0000148700000000, -0.0006837000000000 ] - [ -0.0007855900000000, -0.0000148700000000, -0.0006837000000000 ] - [ -0.0038663700000000, -0.0024585100000000, 0.0010032700000000 ] - [ -0.0056732600000000, -0.0000000000000000, -0.0016349200000000 ] - [ -0.0038663700000000, 0.0024585100000000, 0.0010032700000000 ] - [ -0.0053499800000000, -0.0001569700000000, -0.0028647700000000 ] - [ -0.0054896400000000, -0.0000000000000000, -0.0027077800000000 ] - [ -0.0053499800000000, 0.0001569700000000, -0.0028647700000000 ] - [ 0.0037542900000000, -0.0000000000000000, 0.0034070400000000 ] - [ 0.0058070800000000, 0.0002217800000000, 0.0028180300000000 ] - [ 0.0058070800000000, -0.0002217800000000, 0.0028180300000000 ] - [ 0.0056144000000000, -0.0000000000000000, 0.0022237500000000 ] - [ 0.0056221500000000, -0.0000091500000000, 0.0023086900000000 ] - [ 0.0056221500000000, 0.0000091500000000, 0.0023086900000000 ] - [ -0.0046303700000000, -0.0000000000000000, -0.0025880800000000 ] - [ -0.0054036400000000, 0.0002454400000000, -0.0023799700000000 ] - [ -0.0054036400000000, -0.0002454400000000, -0.0023799700000000 ] - [ -0.0059480700000000, -0.0000000000000000, -0.0029030500000000 ] - [ -0.0057697900000000, -0.0000958700000000, -0.0026891400000000 ] - [ -0.0057697900000000, 0.0000958700000000, -0.0026891400000000 ] - [ 0.0026751700000000, -0.0023751500000000, 0.0047561700000000 ] - [ 0.0051870100000000, -0.0000000000000000, 0.0034053900000000 ] - [ 0.0026751700000000, 0.0023751500000000, 0.0047561700000000 ] - [ 0.0055576600000000, -0.0001446400000000, 0.0019624400000000 ] - [ 0.0056139100000000, -0.0000000000000000, 0.0021993300000000 ] - [ 0.0055576600000000, 0.0001446400000000, 0.0019624400000000 ] - [ 0.0126626600000000, -0.0000000000000000, -0.0550293800000000 ] - [ -0.0080848900000000, -0.0059565100000000, 0.0127799500000000 ] - [ -0.0080848900000000, 0.0059565100000000, 0.0127799500000000 ] - [ -0.0071631200000000, -0.0000000000000000, 0.0113412000000000 ] - [ -0.0072014400000000, -0.0000040200000000, 0.0114809500000000 ] - [ -0.0072014400000000, 0.0000040200000000, 0.0114809500000000 ] - [ 0.0069976500000000, -0.0000501000000000, -0.0115511700000000 ] - [ 0.0071962200000000, -0.0000000000000000, -0.0114079000000000 ] - [ 0.0069976500000000, 0.0000501000000000, -0.0115511700000000 ] - [ 0.0070572400000000, -0.0000128100000000, -0.0114179100000000 ] - [ 0.0071385000000000, -0.0000000000000000, -0.0114189900000000 ] - [ 0.0070572400000000, 0.0000128100000000, -0.0114179100000000 ] - [ -0.0068258000000000, 0.0000699900000000, 0.0114241800000000 ] - [ -0.0071594800000000, -0.0000000000000000, 0.0114300700000000 ] - [ -0.0068258000000000, -0.0000699900000000, 0.0114241800000000 ] - [ -0.0072706500000000, -0.0000001300000000, 0.0114420300000000 ] - [ -0.0072355700000000, -0.0000000000000000, 0.0114381400000000 ] - [ -0.0072706500000000, 0.0000001300000000, 0.0114420300000000 ] - [ 0.0074291700000000, -0.0000000000000000, -0.0108456100000000 ] - [ 0.0071586000000000, 0.0006703700000000, -0.0113692700000000 ] - [ 0.0071586000000000, -0.0006703700000000, -0.0113692700000000 ] - [ 0.0075787100000000, -0.0000000000000000, -0.0134208400000000 ] - [ 0.0071449300000000, -0.0001221200000000, -0.0112680300000000 ] - [ 0.0071449300000000, 0.0001221200000000, -0.0112680300000000 ] - [ 0.0015652800000000, 0.0000793400000000, 0.0001315300000000 ] - [ 0.0018678100000000, -0.0000000000000000, 0.0001622900000000 ] - [ 0.0015652800000000, -0.0000793400000000, 0.0001315300000000 ] - [ 0.0020310400000000, -0.0000185200000000, 0.0004460200000000 ] - [ 0.0019886900000000, -0.0000000000000000, 0.0003775900000000 ] - [ 0.0020310400000000, 0.0000185200000000, 0.0004460200000000 ] - [ 0.0042644000000000, -0.0001331000000000, -0.0001061500000000 ] - [ 0.0028827100000000, -0.0000000000000000, -0.0000696600000000 ] - [ 0.0042644000000000, 0.0001331000000000, -0.0001061500000000 ] - [ 0.0030111200000000, 0.0000116200000000, 0.0000699800000000 ] - [ 0.0030011100000000, -0.0000000000000000, 0.0000449500000000 ] - [ 0.0030111200000000, -0.0000116200000000, 0.0000699800000000 ] - [ 0.0019223500000000, -0.0128003700000000, -0.0047816200000000 ] - [ 0.0026827800000000, -0.0000000000000000, -0.0112499200000000 ] - [ 0.0019223500000000, 0.0128003700000000, -0.0047816200000000 ] - [ 0.0028771200000000, 0.0000153100000000, -0.0111902300000000 ] - [ 0.0028998100000000, -0.0000000000000000, -0.0113011800000000 ] - [ 0.0028771200000000, -0.0000153100000000, -0.0111902300000000 ] - [ -0.0087968100000000, -0.0000000000000000, 0.0152023300000000 ] - [ -0.0037650300000000, -0.0006870300000000, -0.0007685700000000 ] - [ -0.0037650300000000, 0.0006870300000000, -0.0007685700000000 ] - [ -0.0030350000000000, -0.0000000000000000, 0.0002118100000000 ] - [ -0.0030473000000000, 0.0000141800000000, 0.0001284800000000 ] - [ -0.0030473000000000, -0.0000141800000000, 0.0001284800000000 ] - [ -0.0030970000000000, -0.0000000000000000, 0.0109207600000000 ] - [ -0.0029609800000000, -0.0000475000000000, 0.0113584200000000 ] - [ -0.0029609800000000, 0.0000475000000000, 0.0113584200000000 ] - [ -0.0028229900000000, -0.0000000000000000, 0.0114716700000000 ] - [ -0.0028712100000000, 0.0000236300000000, 0.0114212400000000 ] - [ -0.0028712100000000, -0.0000236300000000, 0.0114212400000000 ] - [ -0.0017460700000000, -0.0000000000000000, 0.0007543000000000 ] - [ -0.0019270900000000, -0.0006088200000000, -0.0000245800000000 ] - [ -0.0019270900000000, 0.0006088200000000, -0.0000245800000000 ] - [ -0.0024495600000000, -0.0000000000000000, 0.0001385100000000 ] - [ -0.0020387900000000, 0.0000622900000000, -0.0001935800000000 ] - [ -0.0020387900000000, -0.0000622900000000, -0.0001935800000000 ] - [ -0.0020795700000000, -0.0000000000000000, 0.0145817000000000 ] - [ 0.0031260000000000, -0.0007401200000000, 0.0000187800000000 ] - [ 0.0031260000000000, 0.0007401200000000, 0.0000187800000000 ] - [ 0.0018640200000000, -0.0000000000000000, 0.0005475300000000 ] - [ 0.0019183600000000, 0.0000131000000000, 0.0004421800000000 ] - [ 0.0019183600000000, -0.0000131000000000, 0.0004421800000000 ] - [ 0.0020058800000000, -0.0000000000000000, 0.0005760900000000 ] - [ 0.0027946100000000, -0.0003334500000000, -0.0000072300000000 ] - [ 0.0027946100000000, 0.0003334500000000, -0.0000072300000000 ] - [ 0.0033021700000000, -0.0000000000000000, 0.0005454300000000 ] - [ 0.0030827000000000, 0.0000587100000000, 0.0001522500000000 ] - [ 0.0030827000000000, -0.0000587100000000, 0.0001522500000000 ] - [ 0.0029020000000000, -0.0000000000000000, -0.0114903000000000 ] - [ 0.0028234300000000, -0.0000793600000000, -0.0114733600000000 ] - [ 0.0028234300000000, 0.0000793600000000, -0.0114733600000000 ] - [ 0.0029730400000000, -0.0000000000000000, -0.0112750100000000 ] - [ 0.0029460700000000, -0.0000005300000000, -0.0113236000000000 ] - [ 0.0029460700000000, 0.0000005300000000, -0.0113236000000000 ] - [ -0.0039270300000000, -0.0003395300000000, -0.0003324000000000 ] - [ -0.0028353200000000, -0.0000000000000000, -0.0001400100000000 ] - [ -0.0039270300000000, 0.0003395300000000, -0.0003324000000000 ] - [ -0.0029066800000000, 0.0000299700000000, 0.0001225600000000 ] - [ -0.0029631600000000, -0.0000000000000000, 0.0000864500000000 ] - [ -0.0029066800000000, -0.0000299700000000, 0.0001225600000000 ] - [ -0.0033658200000000, -0.0013531800000000, 0.0119163900000000 ] - [ -0.0028848200000000, -0.0000000000000000, 0.0111982400000000 ] - [ -0.0033658200000000, 0.0013531800000000, 0.0119163900000000 ] - [ -0.0029746700000000, 0.0004521900000000, 0.0117378600000000 ] - [ -0.0029203100000000, -0.0000000000000000, 0.0114386300000000 ] - [ -0.0029746700000000, -0.0004521900000000, 0.0117378600000000 ] - [ -0.0018831800000000, -0.0000606000000000, -0.0001619000000000 ] - [ -0.0020021900000000, -0.0000000000000000, -0.0002140900000000 ] - [ -0.0018831800000000, 0.0000606000000000, -0.0001619000000000 ] - [ -0.0017141700000000, 0.0001215600000000, -0.0000463700000000 ] - [ -0.0018701100000000, -0.0000000000000000, -0.0002566000000000 ] - [ -0.0017141700000000, -0.0001215600000000, -0.0000463700000000 ]- atom: 49 displacement: [ 0.0026676959266065, 0.0000000000000000, -0.0096376033557709 ] forces: - [ 0.0009587800000000, 0.0000000000000000, 0.0008614200000000 ] - [ 0.0008556500000000, -0.0000704800000000, 0.0006999200000000 ] - [ 0.0008556500000000, 0.0000704800000000, 0.0006999200000000 ] - [ 0.0007439700000000, 0.0000000000000000, 0.0005014000000000 ] - [ 0.0007412300000000, 0.0000085500000000, 0.0005163700000000 ] - [ 0.0007412300000000, -0.0000085500000000, 0.0005163700000000 ] - [ 0.0017659800000000, -0.0020639700000000, -0.0023214100000000 ] - [ -0.0009484100000000, 0.0000000000000000, -0.0005333400000000 ] - [ 0.0017659800000000, 0.0020639700000000, -0.0023214100000000 ] - [ -0.0007763200000000, -0.0000777000000000, -0.0002804300000000 ] - [ -0.0007770000000000, 0.0000000000000000, -0.0004340300000000 ] - [ -0.0007763200000000, 0.0000777000000000, -0.0002804300000000 ] - [ 0.0006694300000000, -0.0000947300000000, 0.0008208300000000 ] - [ 0.0007363800000000, 0.0000000000000000, 0.0007084100000000 ] - [ 0.0006694300000000, 0.0000947300000000, 0.0008208300000000 ] - [ -0.0004874700000000, -0.0014210600000000, -0.0014516200000000 ] - [ 0.0008479500000000, 0.0000000000000000, 0.0006933200000000 ] - [ -0.0004874700000000, 0.0014210600000000, -0.0014516200000000 ] - [ -0.0011506200000000, 0.0000000000000000, -0.0012158000000000 ] - [ -0.0006861100000000, 0.0000183300000000, -0.0006773100000000 ] - [ -0.0006861100000000, -0.0000183300000000, -0.0006773100000000 ] - [ -0.0008058400000000, 0.0000000000000000, -0.0004485400000000 ] - [ -0.0007977800000000, -0.0000145700000000, -0.0004797400000000 ] - [ -0.0007977800000000, 0.0000145700000000, -0.0004797400000000 ] - [ -0.0074610300000000, 0.0025375200000000, -0.0060207200000000 ] - [ -0.0055685000000000, 0.0000000000000000, -0.0033468500000000 ] - [ -0.0074610300000000, -0.0025375200000000, -0.0060207200000000 ] - [ -0.0058863600000000, 0.0001565100000000, -0.0021120800000000 ] - [ -0.0057484500000000, 0.0000000000000000, -0.0022671800000000 ] - [ -0.0058863600000000, -0.0001565100000000, -0.0021120800000000 ] - [ 0.0074304900000000, 0.0000000000000000, 0.0015612300000000 ] - [ 0.0054325400000000, -0.0002207500000000, 0.0021566000000000 ] - [ 0.0054325400000000, 0.0002207500000000, 0.0021566000000000 ] - [ 0.0056226500000000, 0.0000000000000000, 0.0027510600000000 ] - [ 0.0056147300000000, 0.0000098800000000, 0.0026665600000000 ] - [ 0.0056147300000000, -0.0000098800000000, 0.0026665600000000 ] - [ -0.0066069400000000, 0.0000000000000000, -0.0023831600000000 ] - [ -0.0058359400000000, -0.0002455400000000, -0.0025928700000000 ] - [ -0.0058359400000000, 0.0002455400000000, -0.0025928700000000 ] - [ -0.0052895400000000, 0.0000000000000000, -0.0020689700000000 ] - [ -0.0054681900000000, 0.0000954600000000, -0.0022863600000000 ] - [ -0.0054681900000000, -0.0000954600000000, -0.0022863600000000 ] - [ 0.0086355600000000, 0.0024315900000000, 0.0002508600000000 ] - [ 0.0060575600000000, 0.0000000000000000, 0.0015689300000000 ] - [ 0.0086355600000000, -0.0024315900000000, 0.0002508600000000 ] - [ 0.0056796100000000, 0.0001442900000000, 0.0030112800000000 ] - [ 0.0056234300000000, 0.0000000000000000, 0.0027763200000000 ] - [ 0.0056796100000000, -0.0001442900000000, 0.0030112800000000 ] - [ -0.0267513200000000, 0.0000000000000000, 0.0774667600000000 ] - [ -0.0062027500000000, 0.0059352600000000, 0.0098577200000000 ] - [ -0.0062027500000000, -0.0059352600000000, 0.0098577200000000 ] - [ -0.0071777500000000, 0.0000000000000000, 0.0115008000000000 ] - [ -0.0071404700000000, 0.0000042100000000, 0.0113598700000000 ] - [ -0.0071404700000000, -0.0000042100000000, 0.0113598700000000 ] - [ 0.0073454300000000, 0.0000500500000000, -0.0112886900000000 ] - [ 0.0071461500000000, 0.0000000000000000, -0.0114332700000000 ] - [ 0.0073454300000000, -0.0000500500000000, -0.0112886900000000 ] - [ 0.0072852500000000, 0.0000122700000000, -0.0114228600000000 ] - [ 0.0072035400000000, 0.0000000000000000, -0.0114216200000000 ] - [ 0.0072852500000000, -0.0000122700000000, -0.0114228600000000 ] - [ -0.0075206100000000, -0.0000709000000000, 0.0114157700000000 ] - [ -0.0071830400000000, 0.0000000000000000, 0.0114105700000000 ] - [ -0.0075206100000000, 0.0000709000000000, 0.0114157700000000 ] - [ -0.0070716000000000, 0.0000001800000000, 0.0113988800000000 ] - [ -0.0071059800000000, 0.0000000000000000, 0.0114027400000000 ] - [ -0.0070716000000000, -0.0000001800000000, 0.0113988800000000 ] - [ 0.0069237500000000, 0.0000000000000000, -0.0120455200000000 ] - [ 0.0071858800000000, -0.0006744300000000, -0.0114745200000000 ] - [ 0.0071858800000000, 0.0006744300000000, -0.0114745200000000 ] - [ 0.0067718900000000, 0.0000000000000000, -0.0094694100000000 ] - [ 0.0071970100000000, 0.0001218800000000, -0.0115722200000000 ] - [ 0.0071970100000000, -0.0001218800000000, -0.0115722200000000 ] - [ 0.0023119600000000, -0.0000823000000000, 0.0004026400000000 ] - [ 0.0020082500000000, 0.0000000000000000, 0.0003731400000000 ] - [ 0.0023119600000000, 0.0000823000000000, 0.0004026400000000 ] - [ 0.0018445500000000, 0.0000181700000000, 0.0000888600000000 ] - [ 0.0018863600000000, 0.0000000000000000, 0.0001572000000000 ] - [ 0.0018445500000000, -0.0000181700000000, 0.0000888600000000 ] - [ 0.0017759300000000, 0.0001256800000000, 0.0001304300000000 ] - [ 0.0031620900000000, 0.0000000000000000, 0.0000941500000000 ] - [ 0.0017759300000000, -0.0001256800000000, 0.0001304300000000 ] - [ 0.0030324600000000, -0.0000114700000000, -0.0000458000000000 ] - [ 0.0030425800000000, 0.0000000000000000, -0.0000209100000000 ] - [ 0.0030324600000000, 0.0000114700000000, -0.0000458000000000 ] - [ 0.0037572600000000, 0.0125365400000000, -0.0174855500000000 ] - [ 0.0031228200000000, 0.0000000000000000, -0.0114566400000000 ] - [ 0.0037572600000000, -0.0125365400000000, -0.0174855500000000 ] - [ 0.0029491800000000, -0.0000156100000000, -0.0116082400000000 ] - [ 0.0029265500000000, 0.0000000000000000, -0.0114982800000000 ] - [ 0.0029491800000000, 0.0000156100000000, -0.0116082400000000 ] - [ 0.0029932500000000, 0.0000000000000000, -0.0153276600000000 ] - [ -0.0022788000000000, 0.0006870600000000, 0.0007379200000000 ] - [ -0.0022788000000000, -0.0006870600000000, 0.0007379200000000 ] - [ -0.0030082500000000, 0.0000000000000000, -0.0002351300000000 ] - [ -0.0029967600000000, -0.0000144200000000, -0.0001525100000000 ] - [ -0.0029967600000000, 0.0000144200000000, -0.0001525100000000 ] - [ -0.0027231500000000, 0.0000000000000000, 0.0118843900000000 ] - [ -0.0028649900000000, 0.0000478400000000, 0.0114399400000000 ] - [ -0.0028649900000000, -0.0000478400000000, 0.0114399400000000 ] - [ -0.0030033600000000, 0.0000000000000000, 0.0113277100000000 ] - [ -0.0029548700000000, -0.0000233300000000, 0.0113775900000000 ] - [ -0.0029548700000000, 0.0000233300000000, 0.0113775900000000 ] - [ -0.0021264800000000, 0.0000000000000000, -0.0012984100000000 ] - [ -0.0019459300000000, 0.0006123500000000, -0.0005118500000000 ] - [ -0.0019459300000000, -0.0006123500000000, -0.0005118500000000 ] - [ -0.0014290000000000, 0.0000000000000000, -0.0006661700000000 ] - [ -0.0018361600000000, -0.0000608100000000, -0.0003401300000000 ] - [ -0.0018361600000000, 0.0000608100000000, -0.0003401300000000 ] - [ 0.0057101400000000, 0.0000000000000000, -0.0142278500000000 ] - [ 0.0007520300000000, 0.0007410300000000, 0.0005069500000000 ] - [ 0.0007520300000000, -0.0007410300000000, 0.0005069500000000 ] - [ 0.0020104500000000, 0.0000000000000000, -0.0000118700000000 ] - [ 0.0019567400000000, -0.0000134300000000, 0.0000922100000000 ] - [ 0.0019567400000000, 0.0000134300000000, 0.0000922100000000 ] - [ 0.0040398400000000, 0.0000000000000000, -0.0005528800000000 ] - [ 0.0032514200000000, 0.0003352900000000, 0.0000299000000000 ] - [ 0.0032514200000000, -0.0003352900000000, 0.0000299000000000 ] - [ 0.0027438600000000, 0.0000000000000000, -0.0005161000000000 ] - [ 0.0029617700000000, -0.0000577800000000, -0.0001272500000000 ] - [ 0.0029617700000000, 0.0000577800000000, -0.0001272500000000 ] - [ 0.0029250400000000, 0.0000000000000000, -0.0113046600000000 ] - [ 0.0030034600000000, 0.0000800600000000, -0.0113245300000000 ] - [ 0.0030034600000000, -0.0000800600000000, -0.0113245300000000 ] - [ 0.0028535000000000, 0.0000000000000000, -0.0115236100000000 ] - [ 0.0028804900000000, 0.0000001300000000, -0.0114752300000000 ] - [ 0.0028804900000000, -0.0000001300000000, -0.0114752300000000 ] - [ -0.0021059300000000, 0.0003399000000000, 0.0003065800000000 ] - [ -0.0032092100000000, 0.0000000000000000, 0.0001160100000000 ] - [ -0.0021059300000000, -0.0003399000000000, 0.0003065800000000 ] - [ -0.0031374400000000, -0.0000300300000000, -0.0001463900000000 ] - [ -0.0030814800000000, 0.0000000000000000, -0.0001105100000000 ] - [ -0.0031374400000000, 0.0000300300000000, -0.0001463900000000 ] - [ -0.0024614800000000, 0.0013659900000000, 0.0108769300000000 ] - [ -0.0029430400000000, 0.0000000000000000, 0.0116030200000000 ] - [ -0.0024614800000000, -0.0013659900000000, 0.0108769300000000 ] - [ -0.0028522500000000, -0.0004495000000000, 0.0110659800000000 ] - [ -0.0029057200000000, 0.0000000000000000, 0.0113586300000000 ] - [ -0.0028522500000000, 0.0004495000000000, 0.0110659800000000 ] - [ -0.0019913000000000, 0.0000596100000000, -0.0003732100000000 ] - [ -0.0018717000000000, 0.0000000000000000, -0.0003206400000000 ] - [ -0.0019913000000000, -0.0000596100000000, -0.0003732100000000 ] - [ -0.0021606900000000, -0.0001233300000000, -0.0004891700000000 ] - [ -0.0020051000000000, 0.0000000000000000, -0.0002779500000000 ] - [ -0.0021606900000000, 0.0001233300000000, -0.0004891700000000 ]- atom: 73 displacement: [ 0.0099999992582865, 0.0000000000000000, 0.0000038515282765 ] forces: - [ 0.0009302800000000, 0.0000794700000000, 0.0008675700000000 ] - [ 0.0009302800000000, -0.0000794700000000, 0.0008675700000000 ] - [ 0.0009099000000000, 0.0000000000000000, 0.0006950400000000 ] - [ 0.0031106500000000, 0.0009063400000000, -0.0000705400000000 ] - [ 0.0031106500000000, -0.0009063400000000, -0.0000705400000000 ] - [ 0.0011140300000000, 0.0000000000000000, 0.0007906000000000 ] - [ 0.0052687000000000, 0.0000000000000000, 0.0009709700000000 ] - [ -0.0009304000000000, -0.0007524700000000, -0.0007233500000000 ] - [ -0.0009304000000000, 0.0007524700000000, -0.0007233500000000 ] - [ -0.0008219400000000, 0.0000000000000000, -0.0006187100000000 ] - [ -0.0007913400000000, 0.0000017300000000, -0.0005987600000000 ] - [ -0.0007913400000000, -0.0000017300000000, -0.0005987600000000 ] - [ 0.0006065000000000, 0.0000000000000000, 0.0001072500000000 ] - [ 0.0006656800000000, 0.0000616300000000, 0.0003656900000000 ] - [ 0.0006656800000000, -0.0000616300000000, 0.0003656900000000 ] - [ -0.0000907700000000, 0.0000000000000000, 0.0006585200000000 ] - [ 0.0005220100000000, -0.0000248200000000, 0.0006224200000000 ] - [ 0.0005220100000000, 0.0000248200000000, 0.0006224200000000 ] - [ -0.0014858400000000, -0.0009782300000000, 0.0005239300000000 ] - [ -0.0014858400000000, 0.0009782300000000, 0.0005239300000000 ] - [ -0.0010298100000000, 0.0000000000000000, -0.0003771100000000 ] - [ -0.0007859200000000, -0.0000356100000000, -0.0007300600000000 ] - [ -0.0007859200000000, 0.0000356100000000, -0.0007300600000000 ] - [ -0.0008037600000000, 0.0000000000000000, -0.0006909900000000 ] - [ -0.0096658000000000, 0.0000000000000000, 0.0007068800000000 ] - [ -0.0065206700000000, -0.0009576400000000, -0.0015817800000000 ] - [ -0.0065206700000000, 0.0009576400000000, -0.0015817800000000 ] - [ -0.0046274700000000, 0.0000000000000000, -0.0044907900000000 ] - [ -0.0050194000000000, -0.0005180500000000, -0.0029788800000000 ] - [ -0.0050194000000000, 0.0005180500000000, -0.0029788800000000 ] - [ 0.0147668200000000, 0.0054318700000000, 0.0062398400000000 ] - [ 0.0147668200000000, -0.0054318700000000, 0.0062398400000000 ] - [ 0.0074763100000000, 0.0000000000000000, 0.0020623600000000 ] - [ 0.0061845500000000, -0.0000845500000000, 0.0028544600000000 ] - [ 0.0061845500000000, 0.0000845500000000, 0.0028544600000000 ] - [ 0.0060262700000000, 0.0000000000000000, 0.0027349500000000 ] - [ -0.0045111900000000, -0.0043147300000000, -0.0072760700000000 ] - [ -0.0045111900000000, 0.0043147300000000, -0.0072760700000000 ] - [ -0.0058853100000000, 0.0000000000000000, -0.0034601600000000 ] - [ -0.0064250500000000, -0.0001763300000000, -0.0021372300000000 ] - [ -0.0064250500000000, 0.0001763300000000, -0.0021372300000000 ] - [ -0.0060878600000000, 0.0000000000000000, -0.0023054400000000 ] - [ -0.0032676200000000, 0.0000000000000000, 0.0020146900000000 ] - [ 0.0039626400000000, 0.0004229000000000, 0.0026747900000000 ] - [ 0.0039626400000000, -0.0004229000000000, 0.0026747900000000 ] - [ 0.0049907100000000, 0.0000000000000000, 0.0017798900000000 ] - [ 0.0052006800000000, -0.0001670100000000, 0.0020769900000000 ] - [ 0.0052006800000000, 0.0001670100000000, 0.0020769900000000 ] - [ -0.0090886200000000, 0.0001825000000000, 0.0105026800000000 ] - [ -0.0090886200000000, -0.0001825000000000, 0.0105026800000000 ] - [ -0.0075239100000000, 0.0000000000000000, 0.0112491100000000 ] - [ -0.0072660800000000, 0.0000332800000000, 0.0114902900000000 ] - [ -0.0072660800000000, -0.0000332800000000, 0.0114902900000000 ] - [ -0.0072565700000000, 0.0000000000000000, 0.0114494500000000 ] - [ 0.0092166300000000, 0.0000000000000000, -0.0106499900000000 ] - [ 0.0078276800000000, -0.0001392000000000, -0.0112276100000000 ] - [ 0.0078276800000000, 0.0001392000000000, -0.0112276100000000 ] - [ 0.0076502200000000, 0.0000000000000000, -0.0118188000000000 ] - [ 0.0073382300000000, 0.0000870000000000, -0.0114793000000000 ] - [ 0.0073382300000000, -0.0000870000000000, -0.0114793000000000 ] - [ 0.0752978700000000, 0.0000000000000000, 0.0303139400000000 ] - [ -0.0075130400000000, 0.0007481300000000, 0.0125467000000000 ] - [ -0.0075130400000000, -0.0007481300000000, 0.0125467000000000 ] - [ -0.0071281400000000, 0.0000000000000000, 0.0113562900000000 ] - [ -0.0071309500000000, 0.0000137900000000, 0.0114115000000000 ] - [ -0.0071309500000000, -0.0000137900000000, 0.0114115000000000 ] - [ 0.0063495300000000, -0.0000910200000000, -0.0115926500000000 ] - [ 0.0063495300000000, 0.0000910200000000, -0.0115926500000000 ] - [ 0.0067879000000000, 0.0000000000000000, -0.0115935900000000 ] - [ 0.0063445700000000, 0.0002475900000000, -0.0114173100000000 ] - [ 0.0063445700000000, -0.0002475900000000, -0.0114173100000000 ] - [ 0.0070188100000000, 0.0000000000000000, -0.0113918600000000 ] - [ -0.1173346600000000, 0.0000000000000000, -0.0217569000000000 ] - [ -0.0000265800000000, 0.0016625700000000, 0.0009808700000000 ] - [ -0.0000265800000000, -0.0016625700000000, 0.0009808700000000 ] - [ 0.0018460300000000, 0.0000000000000000, 0.0000937400000000 ] - [ 0.0018510300000000, 0.0000078200000000, 0.0001508100000000 ] - [ 0.0018510300000000, -0.0000078200000000, 0.0001508100000000 ] - [ 0.0019635700000000, 0.0000000000000000, -0.0052205200000000 ] - [ 0.0028875300000000, 0.0014464800000000, -0.0011437400000000 ] - [ 0.0028875300000000, -0.0014464800000000, -0.0011437400000000 ] - [ 0.0020318800000000, 0.0000000000000000, -0.0001101100000000 ] - [ 0.0025370900000000, -0.0000331800000000, -0.0001454300000000 ] - [ 0.0025370900000000, 0.0000331800000000, -0.0001454300000000 ] - [ 0.0060711300000000, 0.0000000000000000, -0.0125479600000000 ] - [ 0.0034575000000000, 0.0002236400000000, -0.0114404300000000 ] - [ 0.0034575000000000, -0.0002236400000000, -0.0114404300000000 ] - [ 0.0030153700000000, 0.0000000000000000, -0.0111505300000000 ] - [ 0.0029866800000000, 0.0000283400000000, -0.0112909100000000 ] - [ 0.0029866800000000, -0.0000283400000000, -0.0112909100000000 ] - [ 0.0010683700000000, -0.0030701000000000, -0.0021673600000000 ] - [ 0.0010683700000000, 0.0030701000000000, -0.0021673600000000 ] - [ -0.0031541800000000, 0.0000000000000000, 0.0000222700000000 ] - [ -0.0033225100000000, -0.0000682900000000, 0.0001931800000000 ] - [ -0.0033225100000000, 0.0000682900000000, 0.0001931800000000 ] - [ -0.0032578100000000, 0.0000000000000000, 0.0001307600000000 ] - [ -0.0055288500000000, 0.0002210000000000, 0.0102912100000000 ] - [ -0.0055288500000000, -0.0002210000000000, 0.0102912100000000 ] - [ -0.0032182900000000, 0.0000000000000000, 0.0114825100000000 ] - [ -0.0029675300000000, 0.0001729600000000, 0.0110623400000000 ] - [ -0.0029675300000000, -0.0001729600000000, 0.0110623400000000 ] - [ -0.0029430000000000, 0.0000000000000000, 0.0112533400000000 ] - [ -0.0010282200000000, -0.0002222500000000, -0.0006978100000000 ] - [ -0.0010282200000000, 0.0002222500000000, -0.0006978100000000 ] - [ -0.0014994700000000, 0.0000000000000000, -0.0005516400000000 ] - [ -0.0017311800000000, -0.0011501200000000, 0.0016670400000000 ] - [ -0.0017311800000000, 0.0011501200000000, 0.0016670400000000 ] - [ -0.0020428000000000, 0.0000000000000000, -0.0002279600000000 ] - [ 0.0042907500000000, 0.0009307600000000, -0.0000155800000000 ] - [ 0.0042907500000000, -0.0009307600000000, -0.0000155800000000 ] - [ 0.0024860400000000, 0.0000000000000000, 0.0001580300000000 ] - [ 0.0020505500000000, -0.0000333700000000, 0.0005258100000000 ] - [ 0.0020505500000000, 0.0000333700000000, 0.0005258100000000 ] - [ 0.0020444200000000, 0.0000000000000000, 0.0004483300000000 ] - [ 0.0046117900000000, 0.0009099400000000, 0.0008781800000000 ] - [ 0.0046117900000000, -0.0009099400000000, 0.0008781800000000 ] - [ 0.0036074900000000, 0.0000000000000000, 0.0001998600000000 ] - [ 0.0038522400000000, -0.0000205000000000, 0.0001786500000000 ] - [ 0.0038522400000000, 0.0000205000000000, 0.0001786500000000 ] - [ 0.0033918700000000, 0.0000000000000000, 0.0000639000000000 ] - [ 0.0028662200000000, 0.0049956900000000, -0.0112963700000000 ] - [ 0.0028662200000000, -0.0049956900000000, -0.0112963700000000 ] - [ 0.0022076500000000, 0.0000000000000000, -0.0115833200000000 ] - [ 0.0028724700000000, 0.0000379200000000, -0.0114280600000000 ] - [ 0.0028724700000000, -0.0000379200000000, -0.0114280600000000 ] - [ 0.0028748400000000, 0.0000000000000000, -0.0114196500000000 ] - [ 0.0121462000000000, 0.0000000000000000, 0.0070123300000000 ] - [ -0.0024181000000000, -0.0004597300000000, 0.0000754400000000 ] - [ -0.0024181000000000, 0.0004597300000000, 0.0000754400000000 ] - [ -0.0026741900000000, 0.0000000000000000, 0.0000160700000000 ] - [ -0.0027901800000000, 0.0000019600000000, 0.0000027100000000 ] - [ -0.0027901800000000, -0.0000019600000000, 0.0000027100000000 ] - [ -0.0015412500000000, 0.0000000000000000, 0.0123287000000000 ] - [ -0.0024706000000000, -0.0001108900000000, 0.0114329900000000 ] - [ -0.0024706000000000, 0.0001108900000000, 0.0114329900000000 ] - [ -0.0024173600000000, 0.0000000000000000, 0.0126123700000000 ] - [ -0.0027978900000000, 0.0002308200000000, 0.0115668400000000 ] - [ -0.0027978900000000, -0.0002308200000000, 0.0115668400000000 ] - [ -0.0035010600000000, 0.0000000000000000, 0.0010940500000000 ] - [ -0.0025232800000000, -0.0006285500000000, 0.0003524700000000 ] - [ -0.0025232800000000, 0.0006285500000000, 0.0003524700000000 ] - [ -0.0016249300000000, 0.0000000000000000, -0.0009027200000000 ] - [ -0.0017883300000000, -0.0001212900000000, -0.0005649100000000 ] - [ -0.0017883300000000, 0.0001212900000000, -0.0005649100000000 ]- atom: 73 displacement: [ -0.0099999992582865, 0.0000000000000000, -0.0000038515282765 ] forces: - [ 0.0006552600000000, -0.0000794600000000, 0.0002940700000000 ] - [ 0.0006552600000000, 0.0000794600000000, 0.0002940700000000 ] - [ 0.0006748000000000, 0.0000000000000000, 0.0004663800000000 ] - [ -0.0015278500000000, -0.0009440100000000, 0.0012688200000000 ] - [ -0.0015278500000000, 0.0009440100000000, 0.0012688200000000 ] - [ 0.0004686900000000, 0.0000000000000000, 0.0003738000000000 ] - [ -0.0064005400000000, 0.0000000000000000, -0.0019357600000000 ] - [ -0.0006485500000000, 0.0007500600000000, -0.0004408200000000 ] - [ -0.0006485500000000, -0.0007500600000000, -0.0004408200000000 ] - [ -0.0007599300000000, 0.0000000000000000, -0.0005427000000000 ] - [ -0.0007907000000000, -0.0000022300000000, -0.0005634700000000 ] - [ -0.0007907000000000, 0.0000022300000000, -0.0005634700000000 ] - [ 0.0009762200000000, 0.0000000000000000, 0.0010619700000000 ] - [ 0.0009162900000000, -0.0000626900000000, 0.0007995800000000 ] - [ 0.0009162900000000, 0.0000626900000000, 0.0007995800000000 ] - [ 0.0016710900000000, 0.0000000000000000, 0.0004988300000000 ] - [ 0.0010611200000000, 0.0000237100000000, 0.0005390200000000 ] - [ 0.0010611200000000, -0.0000237100000000, 0.0005390200000000 ] - [ -0.0001015000000000, 0.0009901500000000, -0.0016999900000000 ] - [ -0.0001015000000000, -0.0009901500000000, -0.0016999900000000 ] - [ -0.0005553600000000, 0.0000000000000000, -0.0007882100000000 ] - [ -0.0007996300000000, 0.0000356200000000, -0.0004343700000000 ] - [ -0.0007996300000000, -0.0000356200000000, -0.0004343700000000 ] - [ -0.0007812300000000, 0.0000000000000000, -0.0004734700000000 ] - [ -0.0015617100000000, 0.0000000000000000, -0.0056551400000000 ] - [ -0.0046970900000000, 0.0009516500000000, -0.0033883400000000 ] - [ -0.0046970900000000, -0.0009516500000000, -0.0033883400000000 ] - [ -0.0065939600000000, 0.0000000000000000, -0.0004800900000000 ] - [ -0.0062122500000000, 0.0005184800000000, -0.0019945700000000 ] - [ -0.0062122500000000, -0.0005184800000000, -0.0019945700000000 ] - [ -0.0034659500000000, -0.0054972400000000, -0.0012982500000000 ] - [ -0.0034659500000000, 0.0054972400000000, -0.0012982500000000 ] - [ 0.0037615600000000, 0.0000000000000000, 0.0029158600000000 ] - [ 0.0050546000000000, 0.0000830300000000, 0.0021262300000000 ] - [ 0.0050546000000000, -0.0000830300000000, 0.0021262300000000 ] - [ 0.0052137600000000, 0.0000000000000000, 0.0022415900000000 ] - [ -0.0067695200000000, 0.0043732400000000, 0.0023328200000000 ] - [ -0.0067695200000000, -0.0043732400000000, 0.0023328200000000 ] - [ -0.0053628200000000, 0.0000000000000000, -0.0015101100000000 ] - [ -0.0048195300000000, 0.0001773000000000, -0.0028408100000000 ] - [ -0.0048195300000000, -0.0001773000000000, -0.0028408100000000 ] - [ -0.0051553000000000, 0.0000000000000000, -0.0026708300000000 ] - [ 0.0145973000000000, 0.0000000000000000, 0.0029712800000000 ] - [ 0.0072747300000000, -0.0004345200000000, 0.0023016700000000 ] - [ 0.0072747300000000, 0.0004345200000000, 0.0023016700000000 ] - [ 0.0062434000000000, 0.0000000000000000, 0.0031933000000000 ] - [ 0.0060344500000000, 0.0001658800000000, 0.0028976500000000 ] - [ 0.0060344500000000, -0.0001658800000000, 0.0028976500000000 ] - [ -0.0052521300000000, -0.0001796300000000, 0.0123402900000000 ] - [ -0.0052521300000000, 0.0001796300000000, 0.0123402900000000 ] - [ -0.0068147500000000, 0.0000000000000000, 0.0115916600000000 ] - [ -0.0070744800000000, -0.0000331600000000, 0.0113499300000000 ] - [ -0.0070744800000000, 0.0000331600000000, 0.0113499300000000 ] - [ -0.0070847700000000, 0.0000000000000000, 0.0113908000000000 ] - [ 0.0051084800000000, 0.0000000000000000, -0.0121825300000000 ] - [ 0.0065053300000000, 0.0001406800000000, -0.0116135100000000 ] - [ 0.0065053300000000, -0.0001406800000000, -0.0116135100000000 ] - [ 0.0066846800000000, 0.0000000000000000, -0.0110281100000000 ] - [ 0.0070003600000000, -0.0000857800000000, -0.0113629000000000 ] - [ 0.0070003600000000, 0.0000857800000000, -0.0113629000000000 ] - [ -0.0950283100000000, 0.0000000000000000, -0.0087621300000000 ] - [ -0.0068299700000000, -0.0007618200000000, 0.0102729900000000 ] - [ -0.0068299700000000, 0.0007618200000000, 0.0102729900000000 ] - [ -0.0072148600000000, 0.0000000000000000, 0.0114841300000000 ] - [ -0.0072121200000000, -0.0000136700000000, 0.0114290100000000 ] - [ -0.0072121200000000, 0.0000136700000000, 0.0114290100000000 ] - [ 0.0079992500000000, 0.0000928900000000, -0.0112483900000000 ] - [ 0.0079992500000000, -0.0000928900000000, -0.0112483900000000 ] - [ 0.0075564600000000, 0.0000000000000000, -0.0112459700000000 ] - [ 0.0079982500000000, -0.0002436200000000, -0.0114234100000000 ] - [ 0.0079982500000000, 0.0002436200000000, -0.0114234100000000 ] - [ 0.0073242600000000, 0.0000000000000000, -0.0114480500000000 ] - [ 0.1262786600000000, 0.0000000000000000, 0.0234400000000000 ] - [ 0.0039143200000000, -0.0016882500000000, -0.0004533300000000 ] - [ 0.0039143200000000, 0.0016882500000000, -0.0004533300000000 ] - [ 0.0020286400000000, 0.0000000000000000, 0.0004395000000000 ] - [ 0.0020235300000000, -0.0000079100000000, 0.0003832900000000 ] - [ 0.0020235300000000, 0.0000079100000000, 0.0003832900000000 ] - [ 0.0040499900000000, 0.0000000000000000, 0.0052469800000000 ] - [ 0.0031420800000000, -0.0014779300000000, 0.0011912500000000 ] - [ 0.0031420800000000, 0.0014779300000000, 0.0011912500000000 ] - [ 0.0040149200000000, 0.0000000000000000, 0.0001221700000000 ] - [ 0.0035063800000000, 0.0000299400000000, 0.0001651100000000 ] - [ 0.0035063800000000, -0.0000299400000000, 0.0001651100000000 ] - [ -0.0002555500000000, 0.0000000000000000, -0.0102524000000000 ] - [ 0.0023660500000000, -0.0002199500000000, -0.0113597000000000 ] - [ 0.0023660500000000, 0.0002199500000000, -0.0113597000000000 ] - [ 0.0028092900000000, 0.0000000000000000, -0.0116496600000000 ] - [ 0.0028385300000000, -0.0000281500000000, -0.0115090600000000 ] - [ 0.0028385300000000, 0.0000281500000000, -0.0115090600000000 ] - [ -0.0071286900000000, 0.0030402100000000, 0.0021224800000000 ] - [ -0.0071286900000000, -0.0030402100000000, 0.0021224800000000 ] - [ -0.0028997900000000, 0.0000000000000000, -0.0000482600000000 ] - [ -0.0027252000000000, 0.0000684000000000, -0.0002191200000000 ] - [ -0.0027252000000000, -0.0000684000000000, -0.0002191200000000 ] - [ -0.0027892400000000, 0.0000000000000000, -0.0001562800000000 ] - [ -0.0002728400000000, -0.0002220200000000, 0.0125159100000000 ] - [ -0.0002728400000000, 0.0002220200000000, 0.0125159100000000 ] - [ -0.0026012800000000, 0.0000000000000000, 0.0113175500000000 ] - [ -0.0028532500000000, -0.0001726900000000, 0.0117345800000000 ] - [ -0.0028532500000000, 0.0001726900000000, 0.0117345800000000 ] - [ -0.0028816800000000, 0.0000000000000000, 0.0115452400000000 ] - [ -0.0028553900000000, 0.0002208100000000, 0.0001608600000000 ] - [ -0.0028553900000000, -0.0002208100000000, 0.0001608600000000 ] - [ -0.0023812900000000, 0.0000000000000000, 0.0000153700000000 ] - [ -0.0021573700000000, 0.0011483500000000, -0.0022021100000000 ] - [ -0.0021573700000000, -0.0011483500000000, -0.0022021100000000 ] - [ -0.0018352900000000, 0.0000000000000000, -0.0003072700000000 ] - [ -0.0004254700000000, -0.0009438500000000, 0.0005559400000000 ] - [ -0.0004254700000000, 0.0009438500000000, 0.0005559400000000 ] - [ 0.0013875800000000, 0.0000000000000000, 0.0003789000000000 ] - [ 0.0018247700000000, 0.0000327800000000, 0.0000076800000000 ] - [ 0.0018247700000000, -0.0000327800000000, 0.0000076800000000 ] - [ 0.0018309700000000, 0.0000000000000000, 0.0000853800000000 ] - [ 0.0014244800000000, -0.0009237000000000, -0.0008657000000000 ] - [ 0.0014244800000000, 0.0009237000000000, -0.0008657000000000 ] - [ 0.0024389300000000, 0.0000000000000000, -0.0001778100000000 ] - [ 0.0021926100000000, 0.0000197800000000, -0.0001533400000000 ] - [ 0.0021926100000000, -0.0000197800000000, -0.0001533400000000 ] - [ 0.0026535400000000, 0.0000000000000000, -0.0000389400000000 ] - [ 0.0030407400000000, -0.0050719800000000, -0.0114563400000000 ] - [ 0.0030407400000000, 0.0050719800000000, -0.0114563400000000 ] - [ 0.0036139400000000, 0.0000000000000000, -0.0112033900000000 ] - [ 0.0029542200000000, -0.0000375700000000, -0.0113703500000000 ] - [ 0.0029542200000000, 0.0000375700000000, -0.0113703500000000 ] - [ 0.0029517500000000, 0.0000000000000000, -0.0113788600000000 ] - [ -0.0185453900000000, 0.0000000000000000, -0.0072063600000000 ] - [ -0.0036217600000000, 0.0004654800000000, -0.0000991700000000 ] - [ -0.0036217600000000, -0.0004654800000000, -0.0000991700000000 ] - [ -0.0033670500000000, 0.0000000000000000, -0.0000396300000000 ] - [ -0.0032518800000000, -0.0000019800000000, -0.0000262100000000 ] - [ -0.0032518800000000, 0.0000019800000000, -0.0000262100000000 ] - [ -0.0042960800000000, 0.0000000000000000, 0.0104572700000000 ] - [ -0.0033585400000000, 0.0001130500000000, 0.0113654200000000 ] - [ -0.0033585400000000, -0.0001130500000000, 0.0113654200000000 ] - [ -0.0034080300000000, 0.0000000000000000, 0.0101976700000000 ] - [ -0.0030293800000000, -0.0002296900000000, 0.0112327300000000 ] - [ -0.0030293800000000, 0.0002296900000000, 0.0112327300000000 ] - [ -0.0003590500000000, 0.0000000000000000, -0.0016431400000000 ] - [ -0.0013429200000000, 0.0006341700000000, -0.0008909900000000 ] - [ -0.0013429200000000, -0.0006341700000000, -0.0008909900000000 ] - [ -0.0022447500000000, 0.0000000000000000, 0.0003760800000000 ] - [ -0.0020838600000000, 0.0001225500000000, 0.0000335900000000 ] - [ -0.0020838600000000, -0.0001225500000000, 0.0000335900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009009900000000, 0.0002369600000000, 0.0001198600000000 ] - [ 0.0006818200000000, 0.0002388200000000, 0.0010508600000000 ] - [ 0.0007914400000000, -0.0004942500000000, 0.0005838600000000 ] - [ 0.0004256200000000, 0.0014772100000000, 0.0013343000000000 ] - [ 0.0011268700000000, 0.0015686000000000, -0.0000844700000000 ] - [ 0.0007927700000000, -0.0007540900000000, 0.0005806300000000 ] - [ -0.0007715100000000, 0.0022783800000000, -0.0005798700000000 ] - [ -0.0015387200000000, -0.0007922100000000, -0.0010043600000000 ] - [ -0.0000494100000000, -0.0007904100000000, -0.0001649900000000 ] - [ -0.0007921600000000, 0.0001206700000000, -0.0005813700000000 ] - [ -0.0008420100000000, -0.0000592100000000, -0.0005205400000000 ] - [ -0.0007424000000000, -0.0000597000000000, -0.0006417700000000 ] - [ 0.0007913800000000, 0.0001433300000000, 0.0005807600000000 ] - [ 0.0008691500000000, -0.0000722700000000, 0.0006596600000000 ] - [ 0.0007142700000000, -0.0000732000000000, 0.0005042000000000 ] - [ 0.0007901900000000, 0.0002289100000000, 0.0005819300000000 ] - [ 0.0007792900000000, -0.0001143200000000, 0.0005030300000000 ] - [ 0.0008026500000000, -0.0001149500000000, 0.0006595100000000 ] - [ -0.0010473500000000, 0.0001659400000000, -0.0004723200000000 ] - [ -0.0005412800000000, 0.0001777900000000, -0.0006829400000000 ] - [ -0.0007919800000000, -0.0003117000000000, -0.0005820900000000 ] - [ -0.0008318200000000, 0.0001218300000000, -0.0007891300000000 ] - [ -0.0007511900000000, 0.0001231400000000, -0.0003731600000000 ] - [ -0.0007914700000000, -0.0002367600000000, -0.0005808600000000 ] - [ -0.0056301300000000, 0.0027496900000000, -0.0024840500000000 ] - [ -0.0079770700000000, -0.0013258900000000, -0.0019854100000000 ] - [ -0.0032835100000000, -0.0013205200000000, -0.0029851600000000 ] - [ -0.0056159400000000, 0.0011872300000000, -0.0024823000000000 ] - [ -0.0059888000000000, -0.0005716200000000, -0.0030780800000000 ] - [ -0.0052507700000000, -0.0005741500000000, -0.0018987200000000 ] - [ 0.0025624800000000, 0.0109119500000000, 0.0035913500000000 ] - [ 0.0088641900000000, 0.0115408100000000, 0.0008513200000000 ] - [ 0.0056247800000000, -0.0049892600000000, 0.0024871600000000 ] - [ 0.0055651200000000, 0.0003049100000000, 0.0028671300000000 ] - [ 0.0056741600000000, 0.0003090500000000, 0.0021117800000000 ] - [ 0.0056194700000000, -0.0006109600000000, 0.0024885900000000 ] - [ -0.0072197300000000, 0.0010217400000000, -0.0031614900000000 ] - [ -0.0039980200000000, 0.0010725000000000, -0.0018537700000000 ] - [ -0.0056176000000000, -0.0017001800000000, -0.0024912500000000 ] - [ -0.0056689700000000, 0.0002133800000000, -0.0023696500000000 ] - [ -0.0055719100000000, 0.0002163900000000, -0.0026016300000000 ] - [ -0.0056197600000000, -0.0004346900000000, -0.0024867900000000 ] - [ 0.0055809900000000, 0.0011304800000000, 0.0024836100000000 ] - [ 0.0059233000000000, -0.0005553900000000, 0.0027195900000000 ] - [ 0.0053079500000000, -0.0005613300000000, 0.0022569100000000 ] - [ 0.0056189500000000, 0.0003831300000000, 0.0024881100000000 ] - [ 0.0056371400000000, -0.0001919400000000, 0.0024234900000000 ] - [ 0.0056001200000000, -0.0001929100000000, 0.0025528900000000 ] - [ -0.0058722800000000, 0.0001531900000000, 0.0118618100000000 ] - [ -0.0084866200000000, 0.0001555800000000, 0.0109707900000000 ] - [ -0.0071737900000000, -0.0003560700000000, 0.0114200000000000 ] - [ -0.0071658800000000, 0.0000366600000000, 0.0114028900000000 ] - [ -0.0071754600000000, 0.0000371300000000, 0.0114381700000000 ] - [ -0.0071706600000000, -0.0000737300000000, 0.0114206300000000 ] - [ 0.0071775700000000, 0.0016796800000000, -0.0114155100000000 ] - [ 0.0084057100000000, -0.0008084200000000, -0.0117135300000000 ] - [ 0.0059498300000000, -0.0008044500000000, -0.0111262400000000 ] - [ 0.0071720200000000, 0.0004067800000000, -0.0114231300000000 ] - [ 0.0073658900000000, -0.0002139200000000, -0.0113034800000000 ] - [ 0.0069777700000000, -0.0002151100000000, -0.0115386600000000 ] - [ -0.0070415200000000, 0.0339135900000000, 0.0114911800000000 ] - [ -0.0069021100000000, -0.0009839900000000, 0.0122742500000000 ] - [ -0.0074264000000000, -0.0009849800000000, 0.0105915900000000 ] - [ -0.0071705200000000, 0.0001097900000000, 0.0114203000000000 ] - [ -0.0071442400000000, -0.0000554100000000, 0.0114137400000000 ] - [ -0.0071969800000000, -0.0000562200000000, 0.0114270500000000 ] - [ 0.0071805000000000, 0.0000614300000000, -0.0113550800000000 ] - [ 0.0071552100000000, 0.0000625800000000, -0.0114869600000000 ] - [ 0.0071695100000000, -0.0001356800000000, -0.0114214700000000 ] - [ 0.0076721800000000, 0.0000948200000000, -0.0114095800000000 ] - [ 0.0066710400000000, 0.0000945000000000, -0.0114322600000000 ] - [ 0.0071704400000000, -0.0001335200000000, -0.0114205800000000 ] - [ 0.0017740100000000, -0.0623419200000000, 0.0007349100000000 ] - [ 0.0002480400000000, 0.0056064600000000, 0.0011871000000000 ] - [ 0.0035998600000000, 0.0055607500000000, -0.0006341900000000 ] - [ 0.0019375700000000, -0.0002382400000000, 0.0002657200000000 ] - [ 0.0019294100000000, 0.0001242700000000, 0.0001774300000000 ] - [ 0.0019450600000000, 0.0001254300000000, 0.0003538700000000 ] - [ 0.0030155500000000, -0.0060060800000000, 0.0000098100000000 ] - [ 0.0046065600000000, 0.0059112600000000, -0.0037099100000000 ] - [ 0.0014448000000000, 0.0058617000000000, 0.0036995500000000 ] - [ 0.0030218800000000, -0.0008632900000000, 0.0000074700000000 ] - [ 0.0028717000000000, 0.0005457200000000, 0.0006476500000000 ] - [ 0.0031708700000000, 0.0005454600000000, -0.0006222600000000 ] - [ 0.0029210200000000, -0.0007278600000000, -0.0113995400000000 ] - [ 0.0031646400000000, 0.0003550500000000, -0.0112714900000000 ] - [ 0.0026652900000000, 0.0003560400000000, -0.0115252400000000 ] - [ 0.0029123600000000, -0.0001010800000000, -0.0113997400000000 ] - [ 0.0029540400000000, 0.0000497400000000, -0.0113395700000000 ] - [ 0.0028715800000000, 0.0000505100000000, -0.0114593400000000 ] - [ -0.0097679100000000, -0.0001710700000000, 0.0001568400000000 ] - [ 0.0037974600000000, -0.0001723000000000, -0.0001657000000000 ] - [ -0.0030184400000000, 0.0009294500000000, -0.0000108600000000 ] - [ -0.0030588700000000, -0.0001100600000000, -0.0000815200000000 ] - [ -0.0029857400000000, -0.0001113100000000, 0.0000564500000000 ] - [ -0.0030220000000000, 0.0002319900000000, -0.0000123400000000 ] - [ 0.0006443200000000, -0.0009143100000000, 0.0150591700000000 ] - [ -0.0065144400000000, -0.0009204500000000, 0.0077076300000000 ] - [ -0.0029171700000000, 0.0011631500000000, 0.0113986700000000 ] - [ -0.0024659800000000, -0.0001716800000000, 0.0109688700000000 ] - [ -0.0033619000000000, -0.0001750400000000, 0.0118279000000000 ] - [ -0.0029134500000000, 0.0003346200000000, 0.0113991300000000 ] - [ -0.0021553200000000, -0.0004038700000000, -0.0000766300000000 ] - [ -0.0017120300000000, -0.0004047900000000, -0.0004621900000000 ] - [ -0.0019346500000000, 0.0008523000000000, -0.0002688000000000 ] - [ -0.0030880700000000, -0.0000748500000000, -0.0016455800000000 ] - [ -0.0007906000000000, -0.0000816100000000, 0.0011075100000000 ] - [ -0.0019370700000000, 0.0004765000000000, -0.0002655100000000 ] - [ 0.0010108100000000, -0.0001681900000000, 0.0002008600000000 ] - [ 0.0028855000000000, -0.0001785200000000, 0.0003333500000000 ] - [ 0.0019400500000000, 0.0003656100000000, 0.0002676400000000 ] - [ 0.0019703500000000, -0.0000701300000000, 0.0003207400000000 ] - [ 0.0019041500000000, -0.0000708100000000, 0.0002134400000000 ] - [ 0.0019373000000000, 0.0001412200000000, 0.0002668300000000 ] - [ 0.0034344600000000, -0.0001741500000000, 0.0000169900000000 ] - [ 0.0026184000000000, -0.0001839600000000, 0.0000145600000000 ] - [ 0.0030223400000000, 0.0003482200000000, 0.0000123200000000 ] - [ 0.0027434200000000, -0.0000611600000000, -0.0001132900000000 ] - [ 0.0033006600000000, -0.0000616000000000, 0.0001368500000000 ] - [ 0.0030226300000000, 0.0001112200000000, 0.0000122000000000 ] - [ 0.0124440800000000, -0.0010265600000000, -0.0090752400000000 ] - [ -0.0068006600000000, -0.0010086300000000, -0.0137937500000000 ] - [ 0.0029105100000000, 0.0011192900000000, -0.0114015400000000 ] - [ 0.0029178500000000, -0.0000761500000000, -0.0114007400000000 ] - [ 0.0029074300000000, -0.0000768300000000, -0.0113993600000000 ] - [ 0.0029125500000000, 0.0001480300000000, -0.0113999800000000 ] - [ -0.0029640500000000, -0.0078810100000000, 0.0000047700000000 ] - [ -0.0038232100000000, 0.0004148200000000, -0.0003446100000000 ] - [ -0.0022248400000000, 0.0004198400000000, 0.0003198700000000 ] - [ -0.0030221300000000, -0.0001633000000000, -0.0000125800000000 ] - [ -0.0030270300000000, 0.0000821500000000, -0.0000413700000000 ] - [ -0.0030176000000000, 0.0000827200000000, 0.0000160600000000 ] - [ -0.0029074600000000, -0.0002717500000000, 0.0114040300000000 ] - [ -0.0027141400000000, 0.0001207700000000, 0.0112317600000000 ] - [ -0.0031077600000000, 0.0001220100000000, 0.0115659400000000 ] - [ -0.0029134200000000, -0.0002826800000000, 0.0113991600000000 ] - [ -0.0028103600000000, 0.0001369500000000, 0.0115024400000000 ] - [ -0.0030153600000000, 0.0001380900000000, 0.0112967200000000 ] - [ -0.0019433700000000, -0.0009312200000000, -0.0002623500000000 ] - [ -0.0025739600000000, 0.0004174400000000, -0.0003522300000000 ] - [ -0.0013112800000000, 0.0004230400000000, -0.0001793600000000 ] - [ -0.0019360600000000, -0.0002486600000000, -0.0002697800000000 ] - [ -0.0020593600000000, 0.0001231300000000, -0.0001867300000000 ] - [ -0.0018156200000000, 0.0001250200000000, -0.0003492100000000 ]- atom: 73 displacement: [ -0.0026676959266065, 0.0000000000000000, 0.0096376033557709 ] forces: - [ 0.0009359000000000, -0.0002229800000000, -0.0003106300000000 ] - [ 0.0009359000000000, 0.0002229800000000, -0.0003106300000000 ] - [ 0.0008687300000000, 0.0000000000000000, 0.0000119200000000 ] - [ 0.0009186500000000, 0.0012191500000000, 0.0013974200000000 ] - [ 0.0009186500000000, -0.0012191500000000, 0.0013974200000000 ] - [ 0.0007293000000000, 0.0000000000000000, 0.0010120500000000 ] - [ -0.0028232500000000, 0.0000000000000000, 0.0013325300000000 ] - [ -0.0009384300000000, -0.0002279500000000, 0.0000670700000000 ] - [ -0.0009384300000000, 0.0002279500000000, 0.0000670700000000 ] - [ -0.0006743000000000, 0.0000000000000000, -0.0010410600000000 ] - [ -0.0007172600000000, -0.0000078400000000, -0.0009580300000000 ] - [ -0.0007172600000000, 0.0000078400000000, -0.0009580300000000 ] - [ 0.0007045800000000, 0.0000000000000000, 0.0003313900000000 ] - [ 0.0007310500000000, -0.0000125800000000, 0.0003056200000000 ] - [ 0.0007310500000000, 0.0000125800000000, 0.0003056200000000 ] - [ 0.0007833400000000, 0.0000000000000000, 0.0009519200000000 ] - [ 0.0008195200000000, -0.0000320200000000, 0.0009195600000000 ] - [ 0.0008195200000000, 0.0000320200000000, 0.0009195600000000 ] - [ -0.0003942500000000, 0.0002412300000000, -0.0003144900000000 ] - [ -0.0003942500000000, -0.0002412300000000, -0.0003144900000000 ] - [ -0.0007619500000000, 0.0000000000000000, -0.0002685000000000 ] - [ -0.0009118000000000, -0.0000664500000000, -0.0011211500000000 ] - [ -0.0009118000000000, 0.0000664500000000, -0.0011211500000000 ] - [ -0.0008592800000000, 0.0000000000000000, -0.0009919900000000 ] - [ -0.0011937100000000, 0.0000000000000000, -0.0028914700000000 ] - [ -0.0039658100000000, 0.0005133800000000, -0.0025743900000000 ] - [ -0.0039658100000000, -0.0005133800000000, -0.0025743900000000 ] - [ -0.0074185300000000, 0.0000000000000000, -0.0054149600000000 ] - [ -0.0061181400000000, -0.0007451400000000, -0.0031398200000000 ] - [ -0.0061181400000000, 0.0007451400000000, -0.0031398200000000 ] - [ 0.0003776400000000, 0.0044426000000000, 0.0148409900000000 ] - [ 0.0003776400000000, -0.0044426000000000, 0.0148409900000000 ] - [ 0.0049585800000000, 0.0000000000000000, 0.0036064000000000 ] - [ 0.0060224000000000, 0.0005382900000000, 0.0009364200000000 ] - [ 0.0060224000000000, -0.0005382900000000, 0.0009364200000000 ] - [ 0.0058354800000000, 0.0000000000000000, 0.0017242600000000 ] - [ -0.0067787600000000, 0.0010551900000000, -0.0005884600000000 ] - [ -0.0067787600000000, -0.0010551900000000, -0.0005884600000000 ] - [ -0.0060206400000000, 0.0000000000000000, -0.0018576700000000 ] - [ -0.0052918500000000, 0.0002965500000000, -0.0030512500000000 ] - [ -0.0052918500000000, -0.0002965500000000, -0.0030512500000000 ] - [ -0.0053994200000000, 0.0000000000000000, -0.0028183600000000 ] - [ 0.0077902600000000, 0.0000000000000000, 0.0026949400000000 ] - [ 0.0058772800000000, -0.0000157500000000, 0.0026259200000000 ] - [ 0.0058772800000000, 0.0000157500000000, 0.0026259200000000 ] - [ 0.0054392800000000, 0.0000000000000000, 0.0018832100000000 ] - [ 0.0055074800000000, -0.0001859700000000, 0.0020803800000000 ] - [ 0.0055074800000000, 0.0001859700000000, 0.0020803800000000 ] - [ -0.0062357800000000, 0.0001038300000000, 0.0116472800000000 ] - [ -0.0062357800000000, -0.0001038300000000, 0.0116472800000000 ] - [ -0.0068527400000000, 0.0000000000000000, 0.0114226400000000 ] - [ -0.0074064500000000, 0.0000430400000000, 0.0115083400000000 ] - [ -0.0074064500000000, -0.0000430400000000, 0.0115083400000000 ] - [ -0.0073484100000000, 0.0000000000000000, 0.0114680300000000 ] - [ 0.0047292500000000, 0.0000000000000000, -0.0111268000000000 ] - [ 0.0062843300000000, 0.0002186800000000, -0.0114245800000000 ] - [ 0.0062843300000000, -0.0002186800000000, -0.0114245800000000 ] - [ 0.0079030900000000, 0.0000000000000000, -0.0106747800000000 ] - [ 0.0075226500000000, -0.0002721600000000, -0.0112223200000000 ] - [ 0.0075226500000000, 0.0002721600000000, -0.0112223200000000 ] - [ -0.0068114100000000, 0.0000000000000000, 0.0270544800000000 ] - [ -0.0071176700000000, -0.0006778100000000, 0.0108662600000000 ] - [ -0.0071176700000000, 0.0006778100000000, 0.0108662600000000 ] - [ -0.0073060300000000, 0.0000000000000000, 0.0116834800000000 ] - [ -0.0072769700000000, -0.0000225800000000, 0.0115719400000000 ] - [ -0.0072769700000000, 0.0000225800000000, 0.0115719400000000 ] - [ 0.0074557100000000, 0.0000001200000000, -0.0112506500000000 ] - [ 0.0074557100000000, -0.0000001200000000, -0.0112506500000000 ] - [ 0.0073086000000000, 0.0000000000000000, -0.0113111600000000 ] - [ 0.0063790800000000, -0.0000265500000000, -0.0114807300000000 ] - [ 0.0063790800000000, 0.0000265500000000, -0.0114807300000000 ] - [ 0.0071255400000000, 0.0000000000000000, -0.0114414500000000 ] - [ 0.0124379700000000, 0.0000000000000000, -0.0445669700000000 ] - [ 0.0031511700000000, -0.0013199100000000, -0.0027773200000000 ] - [ 0.0031511700000000, 0.0013199100000000, -0.0027773200000000 ] - [ 0.0017948600000000, 0.0000000000000000, 0.0011063000000000 ] - [ 0.0018477900000000, 0.0000837100000000, 0.0009005400000000 ] - [ 0.0018477900000000, -0.0000837100000000, 0.0009005400000000 ] - [ 0.0007043600000000, 0.0000000000000000, 0.0073821800000000 ] - [ 0.0021004400000000, -0.0029479900000000, 0.0022210900000000 ] - [ 0.0021004400000000, 0.0029479900000000, 0.0022210900000000 ] - [ 0.0022049400000000, 0.0000000000000000, 0.0024981400000000 ] - [ 0.0028530800000000, 0.0006699600000000, 0.0007048000000000 ] - [ 0.0028530800000000, -0.0006699600000000, 0.0007048000000000 ] - [ 0.0022755600000000, 0.0000000000000000, -0.0119725900000000 ] - [ 0.0026661200000000, -0.0000454200000000, -0.0116489100000000 ] - [ 0.0026661200000000, 0.0000454200000000, -0.0116489100000000 ] - [ 0.0031524100000000, 0.0000000000000000, -0.0109830300000000 ] - [ 0.0030196300000000, 0.0000453400000000, -0.0111811600000000 ] - [ 0.0030196300000000, -0.0000453400000000, -0.0111811600000000 ] - [ -0.0068570700000000, 0.0005934200000000, -0.0010529800000000 ] - [ -0.0068570700000000, -0.0005934200000000, -0.0010529800000000 ] - [ -0.0033883600000000, 0.0000000000000000, -0.0003990700000000 ] - [ -0.0028352200000000, -0.0001883100000000, 0.0004907300000000 ] - [ -0.0028352200000000, 0.0001883100000000, 0.0004907300000000 ] - [ -0.0029322700000000, 0.0000000000000000, 0.0003422900000000 ] - [ -0.0006994100000000, 0.0002804000000000, 0.0128059300000000 ] - [ -0.0006994100000000, -0.0002804000000000, 0.0128059300000000 ] - [ -0.0026192900000000, 0.0000000000000000, 0.0112882600000000 ] - [ -0.0035237300000000, -0.0002808000000000, 0.0118992400000000 ] - [ -0.0035237300000000, 0.0002808000000000, 0.0118992400000000 ] - [ -0.0029767500000000, 0.0000000000000000, 0.0114182200000000 ] - [ -0.0025918600000000, 0.0002437700000000, 0.0001584900000000 ] - [ -0.0025918600000000, -0.0002437700000000, 0.0001584900000000 ] - [ -0.0023274600000000, 0.0000000000000000, 0.0000757000000000 ] - [ -0.0001263300000000, -0.0010203500000000, 0.0010255600000000 ] - [ -0.0001263300000000, 0.0010203500000000, 0.0010255600000000 ] - [ -0.0018705500000000, 0.0000000000000000, -0.0005769600000000 ] - [ 0.0010375000000000, -0.0001832400000000, -0.0000207800000000 ] - [ 0.0010375000000000, 0.0001832400000000, -0.0000207800000000 ] - [ 0.0016856800000000, 0.0000000000000000, 0.0000242500000000 ] - [ 0.0021573900000000, -0.0000429700000000, 0.0006045900000000 ] - [ 0.0021573900000000, 0.0000429700000000, 0.0006045900000000 ] - [ 0.0020838200000000, 0.0000000000000000, 0.0005525000000000 ] - [ 0.0027183200000000, -0.0001907400000000, -0.0001770900000000 ] - [ 0.0027183200000000, 0.0001907400000000, -0.0001770900000000 ] - [ 0.0030135500000000, 0.0000000000000000, -0.0000155000000000 ] - [ 0.0034582500000000, -0.0000285600000000, 0.0001666500000000 ] - [ 0.0034582500000000, 0.0000285600000000, 0.0001666500000000 ] - [ 0.0030467600000000, 0.0000000000000000, 0.0000104100000000 ] - [ 0.0050384800000000, -0.0010936400000000, -0.0132639800000000 ] - [ 0.0050384800000000, 0.0010936400000000, -0.0132639800000000 ] - [ 0.0030988600000000, 0.0000000000000000, -0.0114287700000000 ] - [ 0.0028246400000000, -0.0000263300000000, -0.0109974300000000 ] - [ 0.0028246400000000, 0.0000263300000000, -0.0109974300000000 ] - [ 0.0028577300000000, 0.0000000000000000, -0.0111570700000000 ] - [ -0.0042346600000000, 0.0000000000000000, -0.0081772800000000 ] - [ -0.0030423900000000, 0.0000942100000000, -0.0002566500000000 ] - [ -0.0030423900000000, -0.0000942100000000, -0.0002566500000000 ] - [ -0.0029335900000000, 0.0000000000000000, 0.0003443900000000 ] - [ -0.0029689600000000, 0.0000578500000000, 0.0002635600000000 ] - [ -0.0029689600000000, -0.0000578500000000, 0.0002635600000000 ] - [ -0.0034854700000000, 0.0000000000000000, 0.0114091700000000 ] - [ -0.0031795300000000, -0.0000015900000000, 0.0114770100000000 ] - [ -0.0031795300000000, 0.0000015900000000, 0.0114770100000000 ] - [ -0.0024962900000000, 0.0000000000000000, 0.0115871800000000 ] - [ -0.0027529500000000, 0.0001708500000000, 0.0113871200000000 ] - [ -0.0027529500000000, -0.0001708500000000, 0.0113871200000000 ] - [ -0.0002073100000000, 0.0000000000000000, -0.0005268100000000 ] - [ -0.0011832800000000, 0.0000833800000000, -0.0002244800000000 ] - [ -0.0011832800000000, -0.0000833800000000, -0.0002244800000000 ] - [ -0.0026388100000000, 0.0000000000000000, -0.0004025300000000 ] - [ -0.0022665700000000, 0.0001105000000000, -0.0004210100000000 ] - [ -0.0022665700000000, -0.0001105000000000, -0.0004210100000000 ]- atom: 73 displacement: [ 0.0026676959266065, 0.0000000000000000, -0.0096376033557709 ] forces: - [ 0.0006469800000000, 0.0002263900000000, 0.0014756200000000 ] - [ 0.0006469800000000, -0.0002263900000000, 0.0014756200000000 ] - [ 0.0007147700000000, 0.0000000000000000, 0.0011500700000000 ] - [ 0.0006291200000000, -0.0013102500000000, -0.0001376400000000 ] - [ 0.0006291200000000, 0.0013102500000000, -0.0001376400000000 ] - [ 0.0008547100000000, 0.0000000000000000, 0.0001539400000000 ] - [ 0.0012451200000000, 0.0000000000000000, -0.0024927200000000 ] - [ -0.0006458100000000, 0.0002290000000000, -0.0012298000000000 ] - [ -0.0006458100000000, -0.0002290000000000, -0.0012298000000000 ] - [ -0.0009111600000000, 0.0000000000000000, -0.0001242500000000 ] - [ -0.0008671200000000, 0.0000078600000000, -0.0002072200000000 ] - [ -0.0008671200000000, -0.0000078600000000, -0.0002072200000000 ] - [ 0.0008793300000000, 0.0000000000000000, 0.0008287800000000 ] - [ 0.0008524700000000, 0.0000129500000000, 0.0008558000000000 ] - [ 0.0008524700000000, -0.0000129500000000, 0.0008558000000000 ] - [ 0.0008000800000000, 0.0000000000000000, 0.0002148300000000 ] - [ 0.0007637700000000, 0.0000322700000000, 0.0002454900000000 ] - [ 0.0007637700000000, -0.0000322700000000, 0.0002454900000000 ] - [ -0.0011907500000000, -0.0002476000000000, -0.0008389600000000 ] - [ -0.0011907500000000, 0.0002476000000000, -0.0008389600000000 ] - [ -0.0008223400000000, 0.0000000000000000, -0.0008923500000000 ] - [ -0.0006704900000000, 0.0000675300000000, -0.0000434900000000 ] - [ -0.0006704900000000, -0.0000675300000000, -0.0000434900000000 ] - [ -0.0007236300000000, 0.0000000000000000, -0.0001728100000000 ] - [ -0.0100808900000000, 0.0000000000000000, -0.0020943200000000 ] - [ -0.0072774800000000, -0.0005147300000000, -0.0024029100000000 ] - [ -0.0072774800000000, 0.0005147300000000, -0.0024029100000000 ] - [ -0.0038386400000000, 0.0000000000000000, 0.0004257000000000 ] - [ -0.0051269400000000, 0.0007431000000000, -0.0018397100000000 ] - [ -0.0051269400000000, -0.0007431000000000, -0.0018397100000000 ] - [ 0.0109359600000000, -0.0048880600000000, -0.0101360100000000 ] - [ 0.0109359600000000, 0.0048880600000000, -0.0101360100000000 ] - [ 0.0062870800000000, 0.0000000000000000, 0.0013679400000000 ] - [ 0.0052180000000000, -0.0005326200000000, 0.0040334200000000 ] - [ 0.0052180000000000, 0.0005326200000000, 0.0040334200000000 ] - [ 0.0054034000000000, 0.0000000000000000, 0.0032494500000000 ] - [ -0.0044524600000000, -0.0010778500000000, -0.0044237900000000 ] - [ -0.0044524600000000, 0.0010778500000000, -0.0044237900000000 ] - [ -0.0052181800000000, 0.0000000000000000, -0.0031254100000000 ] - [ -0.0059438800000000, -0.0002941000000000, -0.0019233400000000 ] - [ -0.0059438800000000, 0.0002941000000000, -0.0019233400000000 ] - [ -0.0058385900000000, 0.0000000000000000, -0.0021563900000000 ] - [ 0.0034006000000000, 0.0000000000000000, 0.0022737900000000 ] - [ 0.0053550600000000, 0.0000200900000000, 0.0023499100000000 ] - [ 0.0053550600000000, -0.0000200900000000, 0.0023499100000000 ] - [ 0.0058000300000000, 0.0000000000000000, 0.0030937100000000 ] - [ 0.0057326400000000, 0.0001850700000000, 0.0028958500000000 ] - [ 0.0057326400000000, -0.0001850700000000, 0.0028958500000000 ] - [ -0.0081119200000000, -0.0001040100000000, 0.0111913700000000 ] - [ -0.0081119200000000, 0.0001040100000000, 0.0111913700000000 ] - [ -0.0074898200000000, 0.0000000000000000, 0.0114170300000000 ] - [ -0.0069366000000000, -0.0000427800000000, 0.0113318000000000 ] - [ -0.0069366000000000, 0.0000427800000000, 0.0113318000000000 ] - [ -0.0069945700000000, 0.0000000000000000, 0.0113722600000000 ] - [ 0.0096345000000000, 0.0000000000000000, -0.0117152300000000 ] - [ 0.0080605500000000, -0.0002205900000000, -0.0114138800000000 ] - [ 0.0080605500000000, 0.0002205900000000, -0.0114138800000000 ] - [ 0.0064489200000000, 0.0000000000000000, -0.0121635500000000 ] - [ 0.0068230300000000, 0.0002703800000000, -0.0116176200000000 ] - [ 0.0068230300000000, -0.0002703800000000, -0.0116176200000000 ] - [ -0.0072274700000000, 0.0000000000000000, -0.0040272200000000 ] - [ -0.0072267300000000, 0.0006809500000000, 0.0119805400000000 ] - [ -0.0072267300000000, -0.0006809500000000, 0.0119805400000000 ] - [ -0.0070343100000000, 0.0000000000000000, 0.0111579300000000 ] - [ -0.0070643300000000, 0.0000222300000000, 0.0112691200000000 ] - [ -0.0070643300000000, -0.0000222300000000, 0.0112691200000000 ] - [ 0.0068810900000000, -0.0000013700000000, -0.0115901700000000 ] - [ 0.0068810900000000, 0.0000013700000000, -0.0115901700000000 ] - [ 0.0070314700000000, 0.0000000000000000, -0.0115302900000000 ] - [ 0.0079616800000000, 0.0000262500000000, -0.0113608200000000 ] - [ 0.0079616800000000, -0.0000262500000000, -0.0113608200000000 ] - [ 0.0072159100000000, 0.0000000000000000, -0.0113989700000000 ] - [ -0.0090356400000000, 0.0000000000000000, 0.0454465600000000 ] - [ 0.0007147400000000, 0.0013296100000000, 0.0033220900000000 ] - [ 0.0007147400000000, -0.0013296100000000, 0.0033220900000000 ] - [ 0.0020788400000000, 0.0000000000000000, -0.0005714600000000 ] - [ 0.0020269200000000, -0.0000826200000000, -0.0003645500000000 ] - [ 0.0020269200000000, 0.0000826200000000, -0.0003645500000000 ] - [ 0.0053950800000000, 0.0000000000000000, -0.0074837200000000 ] - [ 0.0039445300000000, 0.0029540500000000, -0.0022062300000000 ] - [ 0.0039445300000000, -0.0029540500000000, -0.0022062300000000 ] - [ 0.0038321800000000, 0.0000000000000000, -0.0024534900000000 ] - [ 0.0031894800000000, -0.0006651700000000, -0.0006755400000000 ] - [ 0.0031894800000000, 0.0006651700000000, -0.0006755400000000 ] - [ 0.0035616200000000, 0.0000000000000000, -0.0108227700000000 ] - [ 0.0031617700000000, 0.0000443500000000, -0.0111490500000000 ] - [ 0.0031617700000000, -0.0000443500000000, -0.0111490500000000 ] - [ 0.0026752200000000, 0.0000000000000000, -0.0118135100000000 ] - [ 0.0028070500000000, -0.0000455300000000, -0.0116164500000000 ] - [ 0.0028070500000000, 0.0000455300000000, -0.0116164500000000 ] - [ 0.0008355400000000, -0.0005962500000000, 0.0010367900000000 ] - [ 0.0008355400000000, 0.0005962500000000, 0.0010367900000000 ] - [ -0.0026541000000000, 0.0000000000000000, 0.0003746100000000 ] - [ -0.0032053500000000, 0.0001872000000000, -0.0005139300000000 ] - [ -0.0032053500000000, -0.0001872000000000, -0.0005139300000000 ] - [ -0.0031088500000000, 0.0000000000000000, -0.0003659200000000 ] - [ -0.0051398200000000, -0.0002835500000000, 0.0099863300000000 ] - [ -0.0051398200000000, 0.0002835500000000, 0.0099863300000000 ] - [ -0.0032078000000000, 0.0000000000000000, 0.0115120100000000 ] - [ -0.0023077500000000, 0.0002797600000000, 0.0108991500000000 ] - [ -0.0023077500000000, -0.0002797600000000, 0.0108991500000000 ] - [ -0.0028504700000000, 0.0000000000000000, 0.0113783400000000 ] - [ -0.0012764200000000, -0.0002461000000000, -0.0006929800000000 ] - [ -0.0012764200000000, 0.0002461000000000, -0.0006929800000000 ] - [ -0.0015453200000000, 0.0000000000000000, -0.0006106700000000 ] - [ -0.0037404200000000, 0.0010198700000000, -0.0015648700000000 ] - [ -0.0037404200000000, -0.0010198700000000, -0.0015648700000000 ] - [ -0.0020027200000000, 0.0000000000000000, 0.0000411900000000 ] - [ 0.0028461600000000, 0.0001887900000000, 0.0005531600000000 ] - [ 0.0028461600000000, -0.0001887900000000, 0.0005531600000000 ] - [ 0.0021906700000000, 0.0000000000000000, 0.0005088000000000 ] - [ 0.0017182700000000, 0.0000428900000000, -0.0000685700000000 ] - [ 0.0017182700000000, -0.0000428900000000, -0.0000685700000000 ] - [ 0.0017909800000000, 0.0000000000000000, -0.0000166700000000 ] - [ 0.0033326000000000, 0.0001961700000000, 0.0002073700000000 ] - [ 0.0033326000000000, -0.0001961700000000, 0.0002073700000000 ] - [ 0.0030319300000000, 0.0000000000000000, 0.0000411100000000 ] - [ 0.0025848900000000, 0.0000284600000000, -0.0001430900000000 ] - [ 0.0025848900000000, -0.0000284600000000, -0.0001430900000000 ] - [ 0.0029962800000000, 0.0000000000000000, 0.0000132200000000 ] - [ 0.0007995100000000, 0.0011206600000000, -0.0095377900000000 ] - [ 0.0007995100000000, -0.0011206600000000, -0.0095377900000000 ] - [ 0.0027225200000000, 0.0000000000000000, -0.0113706200000000 ] - [ 0.0029998900000000, 0.0000266300000000, -0.0118010100000000 ] - [ 0.0029998900000000, -0.0000266300000000, -0.0118010100000000 ] - [ 0.0029676000000000, 0.0000000000000000, -0.0116414100000000 ] - [ -0.0017560400000000, 0.0000000000000000, 0.0081482800000000 ] - [ -0.0029985900000000, -0.0000965200000000, 0.0002336400000000 ] - [ -0.0029985900000000, 0.0000965200000000, 0.0002336400000000 ] - [ -0.0031112800000000, 0.0000000000000000, -0.0003691400000000 ] - [ -0.0030758900000000, -0.0000578300000000, -0.0002879300000000 ] - [ -0.0030758900000000, 0.0000578300000000, -0.0002879300000000 ] - [ -0.0023321800000000, 0.0000000000000000, 0.0113957500000000 ] - [ -0.0026444200000000, 0.0000023700000000, 0.0113217500000000 ] - [ -0.0026444200000000, -0.0000023700000000, 0.0113217500000000 ] - [ -0.0033285900000000, 0.0000000000000000, 0.0112081700000000 ] - [ -0.0030727100000000, -0.0001711000000000, 0.0114098500000000 ] - [ -0.0030727100000000, 0.0001711000000000, 0.0114098500000000 ] - [ -0.0036830600000000, 0.0000000000000000, 0.0000017000000000 ] - [ -0.0026962800000000, -0.0000868800000000, -0.0003056400000000 ] - [ -0.0026962800000000, 0.0000868800000000, -0.0003056400000000 ] - [ -0.0012409900000000, 0.0000000000000000, -0.0001388300000000 ] - [ -0.0016106400000000, -0.0001111400000000, -0.0001177700000000 ] - [ -0.0016106400000000, 0.0001111400000000, -0.0001177700000000 ]- atom: 79 displacement: [ 0.0099999992582865, 0.0000000000000000, 0.0000038515282765 ] forces: - [ 0.0034123900000000, 0.0007137100000000, 0.0013247000000000 ] - [ 0.0034123900000000, -0.0007137100000000, 0.0013247000000000 ] - [ 0.0014710500000000, 0.0000000000000000, 0.0004696200000000 ] - [ 0.0010000700000000, -0.0001087400000000, 0.0010558100000000 ] - [ 0.0010000700000000, 0.0001087400000000, 0.0010558100000000 ] - [ 0.0009601500000000, 0.0000000000000000, 0.0008875500000000 ] - [ 0.0001103400000000, 0.0000000000000000, -0.0017266200000000 ] - [ -0.0002238000000000, -0.0002436800000000, -0.0009131000000000 ] - [ -0.0002238000000000, 0.0002436800000000, -0.0009131000000000 ] - [ -0.0014498000000000, 0.0000000000000000, 0.0011561100000000 ] - [ -0.0007621500000000, -0.0002901800000000, 0.0000232500000000 ] - [ -0.0007621500000000, 0.0002901800000000, 0.0000232500000000 ] - [ -0.0014071000000000, 0.0000000000000000, 0.0002914600000000 ] - [ 0.0000287100000000, 0.0000701500000000, 0.0006784800000000 ] - [ 0.0000287100000000, -0.0000701500000000, 0.0006784800000000 ] - [ 0.0004622800000000, 0.0000000000000000, -0.0001711300000000 ] - [ 0.0005615400000000, -0.0001431300000000, 0.0001426200000000 ] - [ 0.0005615400000000, 0.0001431300000000, 0.0001426200000000 ] - [ -0.0014047200000000, -0.0000588800000000, -0.0004706600000000 ] - [ -0.0014047200000000, 0.0000588800000000, -0.0004706600000000 ] - [ -0.0011973300000000, 0.0000000000000000, -0.0004918700000000 ] - [ -0.0007899200000000, -0.0010293700000000, -0.0021407600000000 ] - [ -0.0007899200000000, 0.0010293700000000, -0.0021407600000000 ] - [ -0.0009633100000000, 0.0000000000000000, -0.0010376700000000 ] - [ 0.0176994000000000, 0.0000000000000000, 0.0013117500000000 ] - [ -0.0036642300000000, -0.0033279800000000, -0.0026511200000000 ] - [ -0.0036642300000000, 0.0033279800000000, -0.0026511200000000 ] - [ -0.0051158100000000, 0.0000000000000000, -0.0023963400000000 ] - [ -0.0051574700000000, -0.0000533100000000, -0.0023867600000000 ] - [ -0.0051574700000000, 0.0000533100000000, -0.0023867600000000 ] - [ 0.0166677500000000, 0.0002992400000000, 0.0021667400000000 ] - [ 0.0166677500000000, -0.0002992400000000, 0.0021667400000000 ] - [ 0.0082713100000000, 0.0000000000000000, 0.0031862800000000 ] - [ 0.0063721400000000, 0.0000581500000000, 0.0030034300000000 ] - [ 0.0063721400000000, -0.0000581500000000, 0.0030034300000000 ] - [ 0.0062307900000000, 0.0000000000000000, 0.0027306100000000 ] - [ -0.0103485500000000, -0.0056924100000000, 0.0023141100000000 ] - [ -0.0103485500000000, 0.0056924100000000, 0.0023141100000000 ] - [ -0.0078608500000000, 0.0000000000000000, -0.0019923300000000 ] - [ -0.0061077000000000, -0.0001211200000000, -0.0029956900000000 ] - [ -0.0061077000000000, 0.0001211200000000, -0.0029956900000000 ] - [ -0.0060467800000000, 0.0000000000000000, -0.0027870300000000 ] - [ -0.0004303800000000, 0.0000000000000000, 0.0019765700000000 ] - [ 0.0028548800000000, -0.0007185100000000, 0.0023657100000000 ] - [ 0.0028548800000000, 0.0007185100000000, 0.0023657100000000 ] - [ 0.0047150700000000, 0.0000000000000000, 0.0014272800000000 ] - [ 0.0049614700000000, 0.0001262800000000, 0.0020067300000000 ] - [ 0.0049614700000000, -0.0001262800000000, 0.0020067300000000 ] - [ -0.0083255900000000, 0.0009030100000000, 0.0123996200000000 ] - [ -0.0083255900000000, -0.0009030100000000, 0.0123996200000000 ] - [ -0.0072861400000000, 0.0000000000000000, 0.0112433700000000 ] - [ -0.0075927200000000, 0.0000098900000000, 0.0112920200000000 ] - [ -0.0075927200000000, -0.0000098900000000, 0.0112920200000000 ] - [ -0.0073309200000000, 0.0000000000000000, 0.0113546900000000 ] - [ 0.0751742300000000, 0.0000000000000000, 0.0011189700000000 ] - [ 0.0069577700000000, 0.0006394300000000, -0.0122401700000000 ] - [ 0.0069577700000000, -0.0006394300000000, -0.0122401700000000 ] - [ 0.0071429500000000, 0.0000000000000000, -0.0114430100000000 ] - [ 0.0071634300000000, 0.0000175700000000, -0.0114494300000000 ] - [ 0.0071634300000000, -0.0000175700000000, -0.0114494300000000 ] - [ -0.0070186500000000, 0.0000000000000000, 0.0104000900000000 ] - [ -0.0073612300000000, 0.0002241800000000, 0.0111318600000000 ] - [ -0.0073612300000000, -0.0002241800000000, 0.0111318600000000 ] - [ -0.0065903100000000, 0.0000000000000000, 0.0118742100000000 ] - [ -0.0069222200000000, 0.0000590000000000, 0.0115535500000000 ] - [ -0.0069222200000000, -0.0000590000000000, 0.0115535500000000 ] - [ 0.0047897100000000, 0.0007791300000000, -0.0130283700000000 ] - [ 0.0047897100000000, -0.0007791300000000, -0.0130283700000000 ] - [ 0.0065533600000000, 0.0000000000000000, -0.0113961700000000 ] - [ 0.0070920800000000, 0.0000344800000000, -0.0113232600000000 ] - [ 0.0070920800000000, -0.0000344800000000, -0.0113232600000000 ] - [ 0.0071158700000000, 0.0000000000000000, -0.0113748200000000 ] - [ 0.0009215200000000, 0.0000000000000000, -0.0024673500000000 ] - [ 0.0018130100000000, -0.0016010600000000, -0.0007367500000000 ] - [ 0.0018130100000000, 0.0016010600000000, -0.0007367500000000 ] - [ 0.0009437200000000, 0.0000000000000000, -0.0008418400000000 ] - [ 0.0014513900000000, 0.0001467100000000, -0.0000382200000000 ] - [ 0.0014513900000000, -0.0001467100000000, -0.0000382200000000 ] - [ -0.1395271400000000, 0.0000000000000000, -0.0245055100000000 ] - [ 0.0001459000000000, -0.0000467700000000, 0.0000024700000000 ] - [ 0.0001459000000000, 0.0000467700000000, 0.0000024700000000 ] - [ 0.0027751200000000, 0.0000000000000000, -0.0002320700000000 ] - [ 0.0027703100000000, 0.0000045100000000, -0.0001876200000000 ] - [ 0.0027703100000000, -0.0000045100000000, -0.0001876200000000 ] - [ 0.0085435200000000, 0.0000000000000000, -0.0040697300000000 ] - [ 0.0034135100000000, 0.0008307700000000, -0.0115069000000000 ] - [ 0.0034135100000000, -0.0008307700000000, -0.0115069000000000 ] - [ 0.0032411600000000, 0.0000000000000000, -0.0113842800000000 ] - [ 0.0030747300000000, 0.0000012000000000, -0.0114925000000000 ] - [ 0.0030747300000000, -0.0000012000000000, -0.0114925000000000 ] - [ -0.0050537200000000, -0.0052265400000000, 0.0038530200000000 ] - [ -0.0050537200000000, 0.0052265400000000, 0.0038530200000000 ] - [ -0.0045811700000000, 0.0000000000000000, 0.0002271700000000 ] - [ -0.0029940900000000, -0.0000682100000000, -0.0003161800000000 ] - [ -0.0029940900000000, 0.0000682100000000, -0.0003161800000000 ] - [ -0.0031618500000000, 0.0000000000000000, -0.0002140500000000 ] - [ -0.0010934400000000, 0.0045037700000000, 0.0122870900000000 ] - [ -0.0010934400000000, -0.0045037700000000, 0.0122870900000000 ] - [ -0.0033501600000000, 0.0000000000000000, 0.0111363200000000 ] - [ -0.0029200700000000, 0.0000430400000000, 0.0112855700000000 ] - [ -0.0029200700000000, -0.0000430400000000, 0.0112855700000000 ] - [ -0.0029125700000000, 0.0000000000000000, 0.0113024000000000 ] - [ 0.0021608200000000, -0.0068219600000000, -0.0031466500000000 ] - [ 0.0021608200000000, 0.0068219600000000, -0.0031466500000000 ] - [ -0.0020677800000000, 0.0000000000000000, -0.0006841800000000 ] - [ -0.0022378200000000, -0.0000366800000000, -0.0001595600000000 ] - [ -0.0022378200000000, 0.0000366800000000, -0.0001595600000000 ] - [ -0.0021732300000000, 0.0000000000000000, -0.0002420400000000 ] - [ 0.0035310200000000, -0.0004107400000000, 0.0003916800000000 ] - [ 0.0035310200000000, 0.0004107400000000, 0.0003916800000000 ] - [ 0.0025224700000000, 0.0000000000000000, 0.0004216000000000 ] - [ 0.0027666600000000, 0.0002761100000000, 0.0009457800000000 ] - [ 0.0027666600000000, -0.0002761100000000, 0.0009457800000000 ] - [ 0.0023069500000000, 0.0000000000000000, 0.0003957500000000 ] - [ 0.0076495600000000, 0.0002424400000000, 0.0001915500000000 ] - [ 0.0076495600000000, -0.0002424400000000, 0.0001915500000000 ] - [ 0.0047293500000000, 0.0000000000000000, 0.0000368900000000 ] - [ 0.0033385600000000, -0.0000007200000000, 0.0003530900000000 ] - [ 0.0033385600000000, 0.0000007200000000, 0.0003530900000000 ] - [ 0.0032934700000000, 0.0000000000000000, 0.0002492600000000 ] - [ 0.0025390900000000, 0.0002738800000000, -0.0120687200000000 ] - [ 0.0025390900000000, -0.0002738800000000, -0.0120687200000000 ] - [ 0.0029954200000000, 0.0000000000000000, -0.0113274600000000 ] - [ 0.0025909800000000, 0.0001212300000000, -0.0112312900000000 ] - [ 0.0025909800000000, -0.0001212300000000, -0.0112312900000000 ] - [ 0.0027962300000000, 0.0000000000000000, -0.0112751700000000 ] - [ -0.0001800800000000, 0.0000000000000000, -0.0011733900000000 ] - [ -0.0012266900000000, -0.0005469800000000, -0.0005185000000000 ] - [ -0.0012266900000000, 0.0005469800000000, -0.0005185000000000 ] - [ -0.0030732600000000, 0.0000000000000000, 0.0006618400000000 ] - [ -0.0029121600000000, -0.0001328000000000, 0.0003301000000000 ] - [ -0.0029121600000000, 0.0001328000000000, 0.0003301000000000 ] - [ 0.0067135400000000, 0.0000000000000000, 0.0087983100000000 ] - [ -0.0024468400000000, 0.0008050100000000, 0.0117159200000000 ] - [ -0.0024468400000000, -0.0008050100000000, 0.0117159200000000 ] - [ -0.0028765000000000, 0.0000000000000000, 0.0117286100000000 ] - [ -0.0028870500000000, 0.0000488900000000, 0.0115957100000000 ] - [ -0.0028870500000000, -0.0000488900000000, 0.0115957100000000 ] - [ 0.0132197200000000, 0.0000000000000000, 0.0026521800000000 ] - [ -0.0013305600000000, -0.0007950200000000, -0.0001236200000000 ] - [ -0.0013305600000000, 0.0007950200000000, -0.0001236200000000 ] - [ -0.0015891400000000, 0.0000000000000000, -0.0000788800000000 ] - [ -0.0017041000000000, -0.0000048700000000, -0.0001477600000000 ] - [ -0.0017041000000000, 0.0000048700000000, -0.0001477600000000 ]- atom: 79 displacement: [ -0.0099999992582865, 0.0000000000000000, -0.0000038515282765 ] forces: - [ -0.0018070100000000, -0.0007473800000000, -0.0001951900000000 ] - [ -0.0018070100000000, 0.0007473800000000, -0.0001951900000000 ] - [ 0.0001179900000000, 0.0000000000000000, 0.0006914600000000 ] - [ 0.0005850000000000, 0.0001074300000000, 0.0001157600000000 ] - [ 0.0005850000000000, -0.0001074300000000, 0.0001157600000000 ] - [ 0.0006247300000000, 0.0000000000000000, 0.0002817100000000 ] - [ -0.0016796800000000, 0.0000000000000000, 0.0005679400000000 ] - [ -0.0013535700000000, 0.0002430300000000, -0.0002478600000000 ] - [ -0.0013535700000000, -0.0002430300000000, -0.0002478600000000 ] - [ -0.0001299200000000, 0.0000000000000000, -0.0023035600000000 ] - [ -0.0008184600000000, 0.0002885400000000, -0.0011825300000000 ] - [ -0.0008184600000000, -0.0002885400000000, -0.0011825300000000 ] - [ 0.0029986100000000, 0.0000000000000000, 0.0008798900000000 ] - [ 0.0015531100000000, -0.0000745200000000, 0.0004858600000000 ] - [ 0.0015531100000000, 0.0000745200000000, 0.0004858600000000 ] - [ 0.0011202700000000, 0.0000000000000000, 0.0013311000000000 ] - [ 0.0010214400000000, 0.0001418400000000, 0.0010192000000000 ] - [ 0.0010214400000000, -0.0001418400000000, 0.0010192000000000 ] - [ -0.0001854500000000, 0.0000584700000000, -0.0006907100000000 ] - [ -0.0001854500000000, -0.0000584700000000, -0.0006907100000000 ] - [ -0.0003906800000000, 0.0000000000000000, -0.0006698000000000 ] - [ -0.0008039900000000, 0.0010430400000000, 0.0009852000000000 ] - [ -0.0008039900000000, -0.0010430400000000, 0.0009852000000000 ] - [ -0.0006239000000000, 0.0000000000000000, -0.0001279100000000 ] - [ -0.0268436100000000, 0.0000000000000000, -0.0059206900000000 ] - [ -0.0075355900000000, 0.0033133600000000, -0.0023338800000000 ] - [ -0.0075355900000000, -0.0033133600000000, -0.0023338800000000 ] - [ -0.0061134600000000, 0.0000000000000000, -0.0025718300000000 ] - [ -0.0060732300000000, 0.0000512400000000, -0.0025841400000000 ] - [ -0.0060732300000000, -0.0000512400000000, -0.0025841400000000 ] - [ -0.0054415900000000, -0.0005093600000000, 0.0029750600000000 ] - [ -0.0054415900000000, 0.0005093600000000, 0.0029750600000000 ] - [ 0.0029793200000000, 0.0000000000000000, 0.0017865900000000 ] - [ 0.0048776800000000, -0.0000586300000000, 0.0019684600000000 ] - [ 0.0048776800000000, 0.0000586300000000, 0.0019684600000000 ] - [ 0.0050155100000000, 0.0000000000000000, 0.0022455400000000 ] - [ -0.0009286600000000, 0.0057570800000000, -0.0073524300000000 ] - [ -0.0009286600000000, -0.0057570800000000, -0.0073524300000000 ] - [ -0.0033953500000000, 0.0000000000000000, -0.0029909400000000 ] - [ -0.0051390700000000, 0.0001235900000000, -0.0019824000000000 ] - [ -0.0051390700000000, -0.0001235900000000, -0.0019824000000000 ] - [ -0.0051985400000000, 0.0000000000000000, -0.0021906200000000 ] - [ 0.0116316700000000, 0.0000000000000000, 0.0029743900000000 ] - [ 0.0083682600000000, 0.0007086500000000, 0.0026019100000000 ] - [ 0.0083682600000000, -0.0007086500000000, 0.0026019100000000 ] - [ 0.0065181900000000, 0.0000000000000000, 0.0035609000000000 ] - [ 0.0062711200000000, -0.0001301900000000, 0.0029732900000000 ] - [ 0.0062711200000000, 0.0001301900000000, 0.0029732900000000 ] - [ -0.0060118300000000, -0.0008880500000000, 0.0104563500000000 ] - [ -0.0060118300000000, 0.0008880500000000, 0.0104563500000000 ] - [ -0.0070535500000000, 0.0000000000000000, 0.0115973600000000 ] - [ -0.0067457800000000, -0.0000084300000000, 0.0115477100000000 ] - [ -0.0067457800000000, 0.0000084300000000, 0.0115477100000000 ] - [ -0.0070103600000000, 0.0000000000000000, 0.0114854400000000 ] - [ -0.0652750200000000, 0.0000000000000000, -0.0255480600000000 ] - [ 0.0073816300000000, -0.0006474700000000, -0.0105786200000000 ] - [ 0.0073816300000000, 0.0006474700000000, -0.0105786200000000 ] - [ 0.0071978600000000, 0.0000000000000000, -0.0113986800000000 ] - [ 0.0071777900000000, -0.0000177600000000, -0.0113924300000000 ] - [ 0.0071777900000000, 0.0000177600000000, -0.0113924300000000 ] - [ -0.0073490900000000, 0.0000000000000000, 0.0124181000000000 ] - [ -0.0069981000000000, -0.0002187500000000, 0.0117058800000000 ] - [ -0.0069981000000000, 0.0002187500000000, 0.0117058800000000 ] - [ -0.0077620800000000, 0.0000000000000000, 0.0109690000000000 ] - [ -0.0074251700000000, -0.0000580300000000, 0.0112872100000000 ] - [ -0.0074251700000000, 0.0000580300000000, 0.0112872100000000 ] - [ 0.0095458000000000, -0.0007698400000000, -0.0098213600000000 ] - [ 0.0095458000000000, 0.0007698400000000, -0.0098213600000000 ] - [ 0.0077879000000000, 0.0000000000000000, -0.0114410300000000 ] - [ 0.0072510300000000, -0.0000340600000000, -0.0115177100000000 ] - [ 0.0072510300000000, 0.0000340600000000, -0.0115177100000000 ] - [ 0.0072272600000000, 0.0000000000000000, -0.0114651700000000 ] - [ 0.0030097500000000, 0.0000000000000000, 0.0029704900000000 ] - [ 0.0020665400000000, 0.0015573900000000, 0.0012454400000000 ] - [ 0.0020665400000000, -0.0015573900000000, 0.0012454400000000 ] - [ 0.0029268100000000, 0.0000000000000000, 0.0013934400000000 ] - [ 0.0024204800000000, -0.0001518800000000, 0.0005790700000000 ] - [ 0.0024204800000000, 0.0001518800000000, 0.0005790700000000 ] - [ 0.1479852100000000, 0.0000000000000000, 0.0256169100000000 ] - [ 0.0058826100000000, 0.0000202400000000, 0.0000263000000000 ] - [ 0.0058826100000000, -0.0000202400000000, 0.0000263000000000 ] - [ 0.0032652600000000, 0.0000000000000000, 0.0002537800000000 ] - [ 0.0032696500000000, -0.0000049500000000, 0.0002096200000000 ] - [ 0.0032696500000000, 0.0000049500000000, 0.0002096200000000 ] - [ -0.0026577900000000, 0.0000000000000000, -0.0186290900000000 ] - [ 0.0024128700000000, -0.0008232100000000, -0.0112922100000000 ] - [ 0.0024128700000000, 0.0008232100000000, -0.0112922100000000 ] - [ 0.0025834300000000, 0.0000000000000000, -0.0114200200000000 ] - [ 0.0027510200000000, -0.0000002100000000, -0.0113077700000000 ] - [ 0.0027510200000000, 0.0000002100000000, -0.0113077700000000 ] - [ -0.0010709700000000, 0.0051936600000000, -0.0038519700000000 ] - [ -0.0010709700000000, -0.0051936600000000, -0.0038519700000000 ] - [ -0.0014799800000000, 0.0000000000000000, -0.0002495300000000 ] - [ -0.0030575800000000, 0.0000676500000000, 0.0002890100000000 ] - [ -0.0030575800000000, -0.0000676500000000, 0.0002890100000000 ] - [ -0.0028863500000000, 0.0000000000000000, 0.0001885500000000 ] - [ -0.0046341600000000, -0.0045643200000000, 0.0104971000000000 ] - [ -0.0046341600000000, 0.0045643200000000, 0.0104971000000000 ] - [ -0.0024717100000000, 0.0000000000000000, 0.0116518200000000 ] - [ -0.0029036200000000, -0.0000431300000000, 0.0115118300000000 ] - [ -0.0029036200000000, 0.0000431300000000, 0.0115118300000000 ] - [ -0.0029114400000000, 0.0000000000000000, 0.0114951700000000 ] - [ -0.0060357300000000, 0.0067430100000000, 0.0025665700000000 ] - [ -0.0060357300000000, -0.0067430100000000, 0.0025665700000000 ] - [ -0.0018139400000000, 0.0000000000000000, 0.0001480200000000 ] - [ -0.0016402100000000, 0.0000365300000000, -0.0003778600000000 ] - [ -0.0016402100000000, -0.0000365300000000, -0.0003778600000000 ] - [ -0.0017049000000000, 0.0000000000000000, -0.0002955800000000 ] - [ 0.0003442800000000, 0.0004051100000000, 0.0001472500000000 ] - [ 0.0003442800000000, -0.0004051100000000, 0.0001472500000000 ] - [ 0.0013534300000000, 0.0000000000000000, 0.0001172600000000 ] - [ 0.0011071500000000, -0.0002810900000000, -0.0004200800000000 ] - [ 0.0011071500000000, 0.0002810900000000, -0.0004200800000000 ] - [ 0.0015694100000000, 0.0000000000000000, 0.0001386800000000 ] - [ -0.0015950500000000, -0.0002524600000000, -0.0001563000000000 ] - [ -0.0015950500000000, 0.0002524600000000, -0.0001563000000000 ] - [ 0.0013255000000000, 0.0000000000000000, -0.0000117100000000 ] - [ 0.0027087300000000, -0.0000001200000000, -0.0003292500000000 ] - [ 0.0027087300000000, 0.0000001200000000, -0.0003292500000000 ] - [ 0.0027538200000000, 0.0000000000000000, -0.0002253200000000 ] - [ 0.0033291500000000, -0.0002748100000000, -0.0107210600000000 ] - [ 0.0033291500000000, 0.0002748100000000, -0.0107210600000000 ] - [ 0.0028391700000000, 0.0000000000000000, -0.0114673500000000 ] - [ 0.0032393600000000, -0.0001202000000000, -0.0115625300000000 ] - [ 0.0032393600000000, 0.0001202000000000, -0.0115625300000000 ] - [ 0.0030309500000000, 0.0000000000000000, -0.0115220300000000 ] - [ -0.0058295900000000, 0.0000000000000000, 0.0011766200000000 ] - [ -0.0048001300000000, 0.0005524200000000, 0.0005047300000000 ] - [ -0.0048001300000000, -0.0005524200000000, 0.0005047300000000 ] - [ -0.0029597500000000, 0.0000000000000000, -0.0006886800000000 ] - [ -0.0031249700000000, 0.0001340000000000, -0.0003535600000000 ] - [ -0.0031249700000000, -0.0001340000000000, -0.0003535600000000 ] - [ -0.0124491700000000, 0.0000000000000000, 0.0139698400000000 ] - [ -0.0033792900000000, -0.0007943900000000, 0.0110864200000000 ] - [ -0.0033792900000000, 0.0007943900000000, 0.0110864200000000 ] - [ -0.0029506700000000, 0.0000000000000000, 0.0110693800000000 ] - [ -0.0029393700000000, -0.0000491900000000, 0.0112028500000000 ] - [ -0.0029393700000000, 0.0000491900000000, 0.0112028500000000 ] - [ -0.0174743100000000, 0.0000000000000000, -0.0032652100000000 ] - [ -0.0025334800000000, 0.0008035100000000, -0.0004109300000000 ] - [ -0.0025334800000000, -0.0008035100000000, -0.0004109300000000 ] - [ -0.0022809000000000, 0.0000000000000000, -0.0004550700000000 ] - [ -0.0021657900000000, 0.0000048200000000, -0.0003860300000000 ] - [ -0.0021657900000000, -0.0000048200000000, -0.0003860300000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006816400000000, 0.0009614100000000, -0.0006659200000000 ] - [ 0.0009021000000000, 0.0010378200000000, 0.0017560300000000 ] - [ 0.0007913400000000, -0.0006194000000000, 0.0005832400000000 ] - [ 0.0006478900000000, 0.0001797000000000, 0.0010296800000000 ] - [ 0.0009376900000000, 0.0001808800000000, 0.0001270900000000 ] - [ 0.0007921500000000, -0.0003623000000000, 0.0005800400000000 ] - [ -0.0007940000000000, 0.0006216800000000, -0.0005814900000000 ] - [ -0.0010781800000000, -0.0003023700000000, -0.0009542700000000 ] - [ -0.0005095800000000, -0.0003018800000000, -0.0002114700000000 ] - [ -0.0007900500000000, 0.0003849900000000, -0.0005846900000000 ] - [ -0.0009640000000000, -0.0001742700000000, -0.0004374100000000 ] - [ -0.0006203200000000, -0.0001755900000000, -0.0007269700000000 ] - [ 0.0007880400000000, 0.0001227500000000, 0.0005795000000000 ] - [ 0.0008140700000000, -0.0000765700000000, 0.0006734800000000 ] - [ 0.0007701300000000, -0.0000786300000000, 0.0004900400000000 ] - [ 0.0007922000000000, 0.0001844100000000, 0.0005824900000000 ] - [ 0.0007816500000000, -0.0000941900000000, 0.0004843000000000 ] - [ 0.0008025000000000, -0.0000947500000000, 0.0006795300000000 ] - [ -0.0008230800000000, 0.0001065800000000, -0.0004317400000000 ] - [ -0.0007580200000000, 0.0001074500000000, -0.0007321400000000 ] - [ -0.0007907200000000, -0.0002131500000000, -0.0005822300000000 ] - [ -0.0010013300000000, 0.0001248000000000, -0.0007700100000000 ] - [ -0.0005789300000000, 0.0001319100000000, -0.0003976300000000 ] - [ -0.0007911300000000, -0.0002131500000000, -0.0005809800000000 ] - [ -0.0055558300000000, 0.0110380700000000, -0.0024825700000000 ] - [ -0.0079724000000000, -0.0024421800000000, -0.0026289600000000 ] - [ -0.0032916200000000, -0.0024480900000000, -0.0023453500000000 ] - [ -0.0056197600000000, 0.0002915300000000, -0.0024902500000000 ] - [ -0.0056782500000000, -0.0001440900000000, -0.0025987000000000 ] - [ -0.0055614900000000, -0.0001454400000000, -0.0023812700000000 ] - [ 0.0019350500000000, 0.0037590700000000, 0.0042732900000000 ] - [ 0.0091840300000000, 0.0040906300000000, 0.0009796400000000 ] - [ 0.0056190900000000, -0.0038446300000000, 0.0024912100000000 ] - [ 0.0057657200000000, 0.0002842400000000, 0.0020231800000000 ] - [ 0.0054709900000000, 0.0002870300000000, 0.0029521100000000 ] - [ 0.0056183200000000, -0.0005605800000000, 0.0024879600000000 ] - [ -0.0067672300000000, 0.0008858900000000, -0.0027940800000000 ] - [ -0.0044574700000000, 0.0009273100000000, -0.0021487600000000 ] - [ -0.0056160800000000, -0.0013789400000000, -0.0024854100000000 ] - [ -0.0056792400000000, 0.0001573600000000, -0.0025576600000000 ] - [ -0.0055565800000000, 0.0001591800000000, -0.0024201000000000 ] - [ -0.0056181100000000, -0.0003204700000000, -0.0024881500000000 ] - [ 0.0056216600000000, 0.0013110000000000, 0.0024917700000000 ] - [ 0.0057694200000000, -0.0006523700000000, 0.0025555400000000 ] - [ 0.0054729200000000, -0.0006563300000000, 0.0024256800000000 ] - [ 0.0056193600000000, 0.0002048800000000, 0.0024850800000000 ] - [ 0.0056893300000000, -0.0001026300000000, 0.0025086200000000 ] - [ 0.0055501300000000, -0.0001049900000000, 0.0024660400000000 ] - [ -0.0059991600000000, 0.0002606800000000, 0.0116042600000000 ] - [ -0.0083508500000000, 0.0002601900000000, 0.0112220500000000 ] - [ -0.0071719000000000, -0.0003394000000000, 0.0114198500000000 ] - [ -0.0071667100000000, 0.0000269200000000, 0.0114338500000000 ] - [ -0.0071765000000000, 0.0000277000000000, 0.0114067200000000 ] - [ -0.0071710600000000, -0.0000579400000000, 0.0114203500000000 ] - [ 0.0072809400000000, 0.0333654900000000, -0.0114297100000000 ] - [ 0.0069400400000000, -0.0010259400000000, -0.0122048900000000 ] - [ 0.0074122800000000, -0.0010175200000000, -0.0106477300000000 ] - [ 0.0071707700000000, 0.0000932000000000, -0.0114194200000000 ] - [ 0.0071609600000000, -0.0000474600000000, -0.0114075800000000 ] - [ 0.0071810100000000, -0.0000477200000000, -0.0114317200000000 ] - [ -0.0071633800000000, 0.0009998500000000, 0.0114180700000000 ] - [ -0.0061113900000000, -0.0004434400000000, 0.0120606400000000 ] - [ -0.0082174300000000, -0.0004412500000000, 0.0107838600000000 ] - [ -0.0071707900000000, 0.0002921800000000, 0.0114217300000000 ] - [ -0.0069170800000000, -0.0001539400000000, 0.0114301900000000 ] - [ -0.0074231700000000, -0.0001544200000000, 0.0114108000000000 ] - [ 0.0079063900000000, 0.0004390400000000, -0.0108650000000000 ] - [ 0.0064446000000000, 0.0004404500000000, -0.0119750100000000 ] - [ 0.0071704400000000, -0.0002574000000000, -0.0114202100000000 ] - [ 0.0072333900000000, 0.0000317800000000, -0.0114334800000000 ] - [ 0.0071071100000000, 0.0000320000000000, -0.0114063000000000 ] - [ 0.0071701200000000, -0.0000634600000000, -0.0114195900000000 ] - [ 0.0019354400000000, -0.0060060500000000, 0.0002665200000000 ] - [ 0.0004660700000000, 0.0059124900000000, 0.0029364200000000 ] - [ 0.0033931400000000, 0.0058608000000000, -0.0023779000000000 ] - [ 0.0019380100000000, -0.0008631600000000, 0.0002704800000000 ] - [ 0.0019698800000000, 0.0005464000000000, -0.0004179900000000 ] - [ 0.0019062400000000, 0.0005450200000000, 0.0009494700000000 ] - [ 0.0031145300000000, -0.0512905600000000, -0.0001918000000000 ] - [ 0.0030593600000000, 0.0033886400000000, -0.0003203000000000 ] - [ 0.0029919000000000, 0.0033588400000000, 0.0003333100000000 ] - [ 0.0030225500000000, -0.0001614300000000, 0.0000135700000000 ] - [ 0.0030182000000000, 0.0000853300000000, 0.0000685400000000 ] - [ 0.0030276300000000, 0.0000862900000000, -0.0000423100000000 ] - [ 0.0029036200000000, -0.0005671500000000, -0.0114102300000000 ] - [ 0.0031796700000000, 0.0003104000000000, -0.0112359500000000 ] - [ 0.0026473500000000, 0.0003123500000000, -0.0115618800000000 ] - [ 0.0029136900000000, -0.0000891700000000, -0.0113984000000000 ] - [ 0.0029257200000000, 0.0000439700000000, -0.0114177400000000 ] - [ 0.0029011800000000, 0.0000435800000000, -0.0113809200000000 ] - [ -0.0082055200000000, 0.0003780400000000, -0.0022759500000000 ] - [ 0.0022137400000000, 0.0003567600000000, 0.0022569000000000 ] - [ -0.0030166800000000, 0.0008879800000000, -0.0000118800000000 ] - [ -0.0030894400000000, -0.0000581500000000, 0.0000578300000000 ] - [ -0.0029534500000000, -0.0000586300000000, -0.0000804800000000 ] - [ -0.0030212800000000, 0.0001194900000000, -0.0000115500000000 ] - [ 0.0052975700000000, -0.0005468000000000, 0.0138197300000000 ] - [ -0.0112998600000000, -0.0005065100000000, 0.0089600800000000 ] - [ -0.0029156700000000, 0.0010529000000000, 0.0114005400000000 ] - [ -0.0028927800000000, -0.0000606500000000, 0.0113932800000000 ] - [ -0.0029341700000000, -0.0000624800000000, 0.0114075000000000 ] - [ -0.0029136500000000, 0.0001208800000000, 0.0114001900000000 ] - [ -0.0049926100000000, -0.0001562800000000, -0.0004901100000000 ] - [ 0.0011167900000000, -0.0001880600000000, -0.0000325200000000 ] - [ -0.0019358200000000, 0.0009290800000000, -0.0002676700000000 ] - [ -0.0020044400000000, -0.0001109300000000, -0.0004797000000000 ] - [ -0.0018680200000000, -0.0001113500000000, -0.0000523700000000 ] - [ -0.0019361500000000, 0.0002317700000000, -0.0002660200000000 ] - [ 0.0010215500000000, -0.0001781600000000, 0.0002146900000000 ] - [ 0.0028548400000000, -0.0001798100000000, 0.0003209400000000 ] - [ 0.0019377400000000, 0.0003484700000000, 0.0002671800000000 ] - [ 0.0019590500000000, -0.0000600800000000, 0.0003047900000000 ] - [ 0.0019189600000000, -0.0000624300000000, 0.0002340100000000 ] - [ 0.0019373800000000, 0.0001112500000000, 0.0002674500000000 ] - [ 0.0027742300000000, -0.0002424300000000, -0.0001671000000000 ] - [ 0.0032692900000000, -0.0002472500000000, 0.0001864800000000 ] - [ 0.0030211400000000, 0.0003226700000000, 0.0000119700000000 ] - [ 0.0030224600000000, -0.0000405300000000, -0.0000222800000000 ] - [ 0.0030222000000000, -0.0000409600000000, 0.0000473600000000 ] - [ 0.0030222700000000, 0.0000802900000000, 0.0000125600000000 ] - [ 0.0060981700000000, -0.0007020400000000, -0.0118313500000000 ] - [ -0.0003097500000000, -0.0007043100000000, -0.0109707600000000 ] - [ 0.0029110900000000, 0.0008704500000000, -0.0114010700000000 ] - [ 0.0030887300000000, -0.0001341600000000, -0.0109603300000000 ] - [ 0.0027366000000000, -0.0001354200000000, -0.0118402700000000 ] - [ 0.0029132200000000, 0.0002625100000000, -0.0113999000000000 ] - [ -0.0030258100000000, -0.0006289500000000, -0.0000165400000000 ] - [ -0.0035761400000000, 0.0002442600000000, -0.0002443500000000 ] - [ -0.0024773200000000, 0.0002475700000000, 0.0002145000000000 ] - [ -0.0030224600000000, -0.0001144600000000, -0.0000105200000000 ] - [ -0.0031562100000000, 0.0000570200000000, -0.0000914700000000 ] - [ -0.0028894400000000, 0.0000580200000000, 0.0000678500000000 ] - [ -0.0029223800000000, -0.0005970400000000, 0.0113994800000000 ] - [ -0.0026392700000000, 0.0002614700000000, 0.0113202000000000 ] - [ -0.0031868800000000, 0.0002640600000000, 0.0114780100000000 ] - [ -0.0029126200000000, -0.0001050700000000, 0.0113998100000000 ] - [ -0.0028960200000000, 0.0000523000000000, 0.0114530100000000 ] - [ -0.0029299300000000, 0.0000529800000000, 0.0113469300000000 ] - [ -0.0019144100000000, -0.0078813100000000, -0.0002642600000000 ] - [ -0.0024035900000000, 0.0004150700000000, -0.0002970500000000 ] - [ -0.0014776200000000, 0.0004188500000000, -0.0002387900000000 ] - [ -0.0019380600000000, -0.0001635900000000, -0.0002666900000000 ] - [ -0.0019362000000000, 0.0000817300000000, -0.0002066700000000 ] - [ -0.0019401400000000, 0.0000822300000000, -0.0003275600000000 ]- atom: 79 displacement: [ -0.0026676959266065, 0.0000000000000000, 0.0096376033557709 ] forces: - [ -0.0000724400000000, -0.0014936600000000, 0.0006953100000000 ] - [ -0.0000724400000000, 0.0014936600000000, 0.0006953100000000 ] - [ 0.0006718900000000, 0.0000000000000000, 0.0008473300000000 ] - [ 0.0009861000000000, 0.0002018200000000, -0.0002450600000000 ] - [ 0.0009861000000000, -0.0002018200000000, -0.0002450600000000 ] - [ 0.0008750700000000, 0.0000000000000000, 0.0000984300000000 ] - [ -0.0016944600000000, 0.0000000000000000, -0.0014512700000000 ] - [ -0.0011810800000000, -0.0001202600000000, -0.0008654900000000 ] - [ -0.0011810800000000, 0.0001202600000000, -0.0008654900000000 ] - [ 0.0003922400000000, 0.0000000000000000, -0.0013908300000000 ] - [ -0.0005861000000000, 0.0002241400000000, -0.0006778300000000 ] - [ -0.0005861000000000, -0.0002241400000000, -0.0006778300000000 ] - [ 0.0007340400000000, 0.0000000000000000, 0.0003794600000000 ] - [ 0.0009058600000000, 0.0000778200000000, 0.0006152700000000 ] - [ 0.0009058600000000, -0.0000778200000000, 0.0006152700000000 ] - [ 0.0007937900000000, 0.0000000000000000, 0.0004937400000000 ] - [ 0.0007930600000000, -0.0000048100000000, 0.0004819200000000 ] - [ 0.0007930600000000, 0.0000048100000000, 0.0004819200000000 ] - [ -0.0005436400000000, 0.0000606900000000, -0.0008805300000000 ] - [ -0.0005436400000000, -0.0000606900000000, -0.0008805300000000 ] - [ -0.0006165300000000, 0.0000000000000000, -0.0008066800000000 ] - [ -0.0010259000000000, -0.0000890400000000, -0.0004940300000000 ] - [ -0.0010259000000000, 0.0000890400000000, -0.0004940300000000 ] - [ -0.0008156200000000, 0.0000000000000000, -0.0003894800000000 ] - [ -0.0026249700000000, 0.0000000000000000, 0.0085371300000000 ] - [ -0.0064251900000000, 0.0006994100000000, -0.0007807900000000 ] - [ -0.0064251900000000, -0.0006994100000000, -0.0007807900000000 ] - [ -0.0055629500000000, 0.0000000000000000, -0.0033018700000000 ] - [ -0.0055851700000000, 0.0000368400000000, -0.0030618700000000 ] - [ -0.0055851700000000, -0.0000368400000000, -0.0030618700000000 ] - [ 0.0051730000000000, 0.0031843900000000, 0.0101468500000000 ] - [ 0.0051730000000000, -0.0031843900000000, 0.0101468500000000 ] - [ 0.0049867700000000, 0.0000000000000000, 0.0041855000000000 ] - [ 0.0059945200000000, -0.0005502000000000, 0.0009415400000000 ] - [ 0.0059945200000000, 0.0005502000000000, 0.0009415400000000 ] - [ 0.0058050500000000, 0.0000000000000000, 0.0018154200000000 ] - [ -0.0047071600000000, -0.0008831200000000, -0.0004412500000000 ] - [ -0.0047071600000000, 0.0008831200000000, -0.0004412500000000 ] - [ -0.0051905100000000, 0.0000000000000000, -0.0015991700000000 ] - [ -0.0057925200000000, -0.0001686400000000, -0.0032156400000000 ] - [ -0.0057925200000000, 0.0001686400000000, -0.0032156400000000 ] - [ -0.0056951500000000, 0.0000000000000000, -0.0029672300000000 ] - [ 0.0066861100000000, 0.0000000000000000, 0.0036360600000000 ] - [ 0.0061821900000000, 0.0001537900000000, 0.0032040600000000 ] - [ 0.0061821900000000, -0.0001537900000000, 0.0032040600000000 ] - [ 0.0053390600000000, 0.0000000000000000, 0.0021888900000000 ] - [ 0.0054830100000000, 0.0000631600000000, 0.0022641100000000 ] - [ 0.0054830100000000, -0.0000631600000000, 0.0022641100000000 ] - [ -0.0079614900000000, -0.0003257400000000, 0.0107348600000000 ] - [ -0.0079614900000000, 0.0003257400000000, 0.0107348600000000 ] - [ -0.0072941300000000, 0.0000000000000000, 0.0113437000000000 ] - [ -0.0070982400000000, -0.0000397400000000, 0.0115020400000000 ] - [ -0.0070982400000000, 0.0000397400000000, 0.0115020400000000 ] - [ -0.0071311100000000, 0.0000000000000000, 0.0114703500000000 ] - [ -0.0008247100000000, 0.0000000000000000, 0.0031707600000000 ] - [ 0.0071794000000000, 0.0004082400000000, -0.0119691700000000 ] - [ 0.0071794000000000, -0.0004082400000000, -0.0119691700000000 ] - [ 0.0071180300000000, 0.0000000000000000, -0.0112076200000000 ] - [ 0.0071342300000000, 0.0000117200000000, -0.0112830400000000 ] - [ 0.0071342300000000, -0.0000117200000000, -0.0112830400000000 ] - [ -0.0049330900000000, 0.0000000000000000, 0.0128887100000000 ] - [ -0.0060938000000000, -0.0001697400000000, 0.0117637300000000 ] - [ -0.0060938000000000, 0.0001697400000000, 0.0117637300000000 ] - [ -0.0081675400000000, 0.0000000000000000, 0.0115981300000000 ] - [ -0.0075550100000000, 0.0001888500000000, 0.0114371700000000 ] - [ -0.0075550100000000, -0.0001888500000000, 0.0114371700000000 ] - [ 0.0083817300000000, 0.0003276500000000, -0.0111513200000000 ] - [ 0.0083817300000000, -0.0003276500000000, -0.0111513200000000 ] - [ 0.0073772200000000, 0.0000000000000000, -0.0115426900000000 ] - [ 0.0069275500000000, -0.0000036400000000, -0.0113851500000000 ] - [ 0.0069275500000000, 0.0000036400000000, -0.0113851500000000 ] - [ 0.0069938500000000, 0.0000000000000000, -0.0113868900000000 ] - [ -0.0028654500000000, 0.0000000000000000, 0.0071024500000000 ] - [ 0.0008407000000000, 0.0040035400000000, 0.0024422100000000 ] - [ 0.0008407000000000, -0.0040035400000000, 0.0024422100000000 ] - [ 0.0020890100000000, 0.0000000000000000, 0.0029978400000000 ] - [ 0.0019176500000000, -0.0006492800000000, 0.0009953600000000 ] - [ 0.0019176500000000, 0.0006492800000000, 0.0009953600000000 ] - [ 0.0172060200000000, 0.0000000000000000, -0.0371387100000000 ] - [ 0.0037786900000000, 0.0003266300000000, -0.0020080700000000 ] - [ 0.0037786900000000, -0.0003266300000000, -0.0020080700000000 ] - [ 0.0028544100000000, 0.0000000000000000, 0.0006956800000000 ] - [ 0.0028978800000000, -0.0000541000000000, 0.0005203500000000 ] - [ 0.0028978800000000, 0.0000541000000000, 0.0005203500000000 ] - [ 0.0014402200000000, 0.0000000000000000, -0.0135271200000000 ] - [ 0.0029462000000000, -0.0000428900000000, -0.0115023300000000 ] - [ 0.0029462000000000, 0.0000428900000000, -0.0115023300000000 ] - [ 0.0028855000000000, 0.0000000000000000, -0.0112214900000000 ] - [ 0.0029145400000000, -0.0000450500000000, -0.0113095100000000 ] - [ 0.0029145400000000, 0.0000450500000000, -0.0113095100000000 ] - [ 0.0012341300000000, -0.0007872200000000, -0.0004364400000000 ] - [ 0.0012341300000000, 0.0007872200000000, -0.0004364400000000 ] - [ -0.0023770700000000, 0.0000000000000000, -0.0003334400000000 ] - [ -0.0033202300000000, 0.0000843900000000, 0.0003080800000000 ] - [ -0.0033202300000000, -0.0000843900000000, 0.0003080800000000 ] - [ -0.0031784500000000, 0.0000000000000000, 0.0001612500000000 ] - [ -0.0039788100000000, 0.0006448100000000, 0.0086035200000000 ] - [ -0.0039788100000000, -0.0006448100000000, 0.0086035200000000 ] - [ -0.0030698700000000, 0.0000000000000000, 0.0112573300000000 ] - [ -0.0029164500000000, 0.0000075600000000, 0.0117765800000000 ] - [ -0.0029164500000000, -0.0000075600000000, 0.0117765800000000 ] - [ -0.0029279300000000, 0.0000000000000000, 0.0116389900000000 ] - [ -0.0050946800000000, 0.0019736500000000, -0.0011117100000000 ] - [ -0.0050946800000000, -0.0019736500000000, -0.0011117100000000 ] - [ -0.0018686600000000, 0.0000000000000000, -0.0005329400000000 ] - [ -0.0016578800000000, -0.0000573500000000, 0.0002623100000000 ] - [ -0.0016578800000000, 0.0000573500000000, 0.0002623100000000 ] - [ -0.0017363400000000, 0.0000000000000000, 0.0001184400000000 ] - [ 0.0023512100000000, 0.0001085700000000, 0.0002751000000000 ] - [ 0.0023512100000000, -0.0001085700000000, 0.0002751000000000 ] - [ 0.0019633400000000, 0.0000000000000000, 0.0002481500000000 ] - [ 0.0018777200000000, 0.0000470300000000, 0.0002863100000000 ] - [ 0.0018777200000000, -0.0000470300000000, 0.0002863100000000 ] - [ 0.0018891300000000, 0.0000000000000000, 0.0002453600000000 ] - [ 0.0019587900000000, 0.0001059100000000, -0.0006452800000000 ] - [ 0.0019587900000000, -0.0001059100000000, -0.0006452800000000 ] - [ 0.0025918900000000, 0.0000000000000000, -0.0002102500000000 ] - [ 0.0032663500000000, 0.0000338300000000, 0.0001774100000000 ] - [ 0.0032663500000000, -0.0000338300000000, 0.0001774100000000 ] - [ 0.0031784300000000, 0.0000000000000000, 0.0001458800000000 ] - [ 0.0007477400000000, -0.0002914100000000, -0.0117556600000000 ] - [ 0.0007477400000000, 0.0002914100000000, -0.0117556600000000 ] - [ 0.0025819300000000, 0.0000000000000000, -0.0117313200000000 ] - [ 0.0032451900000000, 0.0001983600000000, -0.0107839400000000 ] - [ 0.0032451900000000, -0.0001983600000000, -0.0107839400000000 ] - [ 0.0029969500000000, 0.0000000000000000, -0.0113047100000000 ] - [ -0.0049165900000000, 0.0000000000000000, -0.0012713200000000 ] - [ -0.0039945800000000, -0.0000759700000000, -0.0004849700000000 ] - [ -0.0039945800000000, 0.0000759700000000, -0.0004849700000000 ] - [ -0.0023601800000000, 0.0000000000000000, 0.0002402000000000 ] - [ -0.0027230900000000, -0.0000413700000000, 0.0001094100000000 ] - [ -0.0027230900000000, 0.0000413700000000, 0.0001094100000000 ] - [ -0.0034583200000000, 0.0000000000000000, 0.0111159900000000 ] - [ -0.0030191000000000, -0.0002718700000000, 0.0111192600000000 ] - [ -0.0030191000000000, 0.0002718700000000, 0.0111192600000000 ] - [ -0.0028195200000000, 0.0000000000000000, 0.0116177500000000 ] - [ -0.0028558900000000, -0.0000012900000000, 0.0115421800000000 ] - [ -0.0028558900000000, 0.0000012900000000, 0.0115421800000000 ] - [ 0.0008272600000000, 0.0000000000000000, -0.0073089000000000 ] - [ -0.0020139500000000, -0.0001087900000000, -0.0005272500000000 ] - [ -0.0020139500000000, 0.0001087900000000, -0.0005272500000000 ] - [ -0.0020050900000000, 0.0000000000000000, 0.0000465400000000 ] - [ -0.0019864900000000, -0.0000261900000000, -0.0000193900000000 ] - [ -0.0019864900000000, 0.0000261900000000, -0.0000193900000000 ]- atom: 79 displacement: [ 0.0026676959266065, 0.0000000000000000, -0.0096376033557709 ] forces: - [ 0.0016643900000000, 0.0014168800000000, 0.0003738100000000 ] - [ 0.0016643900000000, -0.0014168800000000, 0.0003738100000000 ] - [ 0.0009127400000000, 0.0000000000000000, 0.0003133600000000 ] - [ 0.0005991000000000, -0.0001980800000000, 0.0014056100000000 ] - [ 0.0005991000000000, 0.0001980800000000, 0.0014056100000000 ] - [ 0.0007086600000000, 0.0000000000000000, 0.0010660400000000 ] - [ 0.0001009700000000, 0.0000000000000000, 0.0002895100000000 ] - [ -0.0004057700000000, 0.0001197600000000, -0.0002961300000000 ] - [ -0.0004057700000000, -0.0001197600000000, -0.0002961300000000 ] - [ -0.0019874800000000, 0.0000000000000000, 0.0002270100000000 ] - [ -0.0010003700000000, -0.0002241600000000, -0.0004882900000000 ] - [ -0.0010003700000000, 0.0002241600000000, -0.0004882900000000 ] - [ 0.0008439100000000, 0.0000000000000000, 0.0007790300000000 ] - [ 0.0006779400000000, -0.0000766900000000, 0.0005463400000000 ] - [ 0.0006779400000000, 0.0000766900000000, 0.0005463400000000 ] - [ 0.0007912100000000, 0.0000000000000000, 0.0006737900000000 ] - [ 0.0007918300000000, 0.0000048800000000, 0.0006844600000000 ] - [ 0.0007918300000000, -0.0000048800000000, 0.0006844600000000 ] - [ -0.0010377700000000, -0.0000598600000000, -0.0002808100000000 ] - [ -0.0010377700000000, 0.0000598600000000, -0.0002808100000000 ] - [ -0.0009660200000000, 0.0000000000000000, -0.0003548600000000 ] - [ -0.0005541200000000, 0.0000852200000000, -0.0006765000000000 ] - [ -0.0005541200000000, -0.0000852200000000, -0.0006765000000000 ] - [ -0.0007672800000000, 0.0000000000000000, -0.0007764400000000 ] - [ -0.0085883400000000, 0.0000000000000000, -0.0135583900000000 ] - [ -0.0048188600000000, -0.0006905300000000, -0.0042009200000000 ] - [ -0.0048188600000000, 0.0006905300000000, -0.0042009200000000 ] - [ -0.0056821600000000, 0.0000000000000000, -0.0016785800000000 ] - [ -0.0056624800000000, -0.0000373300000000, -0.0019176800000000 ] - [ -0.0056624800000000, 0.0000373300000000, -0.0019176800000000 ] - [ 0.0059613400000000, -0.0034057700000000, -0.0049640300000000 ] - [ 0.0059613400000000, 0.0034057700000000, -0.0049640300000000 ] - [ 0.0062506100000000, 0.0000000000000000, 0.0008008800000000 ] - [ 0.0052428600000000, 0.0005542100000000, 0.0040433700000000 ] - [ 0.0052428600000000, -0.0005542100000000, 0.0040433700000000 ] - [ 0.0054350600000000, 0.0000000000000000, 0.0031641500000000 ] - [ -0.0065355400000000, 0.0008604800000000, -0.0045020900000000 ] - [ -0.0065355400000000, -0.0008604800000000, -0.0045020900000000 ] - [ -0.0060485200000000, 0.0000000000000000, -0.0033705100000000 ] - [ -0.0054439800000000, 0.0001721500000000, -0.0017607700000000 ] - [ -0.0054439800000000, -0.0001721500000000, -0.0017607700000000 ] - [ -0.0055414200000000, 0.0000000000000000, -0.0020091800000000 ] - [ 0.0045663200000000, 0.0000000000000000, 0.0013458700000000 ] - [ 0.0050608300000000, -0.0001528100000000, 0.0017776700000000 ] - [ 0.0050608300000000, 0.0001528100000000, 0.0017776700000000 ] - [ 0.0059025400000000, 0.0000000000000000, 0.0027850300000000 ] - [ 0.0057591100000000, -0.0000652600000000, 0.0027112300000000 ] - [ 0.0057591100000000, 0.0000652600000000, 0.0027112300000000 ] - [ -0.0063816200000000, 0.0003229600000000, 0.0120985200000000 ] - [ -0.0063816200000000, -0.0003229600000000, 0.0120985200000000 ] - [ -0.0070473700000000, 0.0000000000000000, 0.0114988500000000 ] - [ -0.0072467100000000, 0.0000401400000000, 0.0113398900000000 ] - [ -0.0072467100000000, -0.0000401400000000, 0.0113398900000000 ] - [ -0.0072120700000000, 0.0000000000000000, 0.0113716200000000 ] - [ 0.0154801500000000, 0.0000000000000000, -0.0261112300000000 ] - [ 0.0071667000000000, -0.0004084900000000, -0.0108777500000000 ] - [ 0.0071667000000000, 0.0004084900000000, -0.0108777500000000 ] - [ 0.0072263100000000, 0.0000000000000000, -0.0116332700000000 ] - [ 0.0072095800000000, -0.0000120100000000, -0.0115580800000000 ] - [ 0.0072095800000000, 0.0000120100000000, -0.0115580800000000 ] - [ -0.0093808800000000, 0.0000000000000000, 0.0099657100000000 ] - [ -0.0082435800000000, 0.0001681100000000, 0.0110802400000000 ] - [ -0.0082435800000000, -0.0001681100000000, 0.0110802400000000 ] - [ -0.0061654900000000, 0.0000000000000000, 0.0112461300000000 ] - [ -0.0067844400000000, -0.0001898900000000, 0.0114056700000000 ] - [ -0.0067844400000000, 0.0001898900000000, 0.0114056700000000 ] - [ 0.0059613800000000, -0.0003331300000000, -0.0116871100000000 ] - [ 0.0059613800000000, 0.0003331300000000, -0.0116871100000000 ] - [ 0.0069641300000000, 0.0000000000000000, -0.0112989400000000 ] - [ 0.0074136300000000, 0.0000037600000000, -0.0114570300000000 ] - [ 0.0074136300000000, -0.0000037600000000, -0.0114570300000000 ] - [ 0.0073476400000000, 0.0000000000000000, -0.0114545600000000 ] - [ 0.0066702600000000, 0.0000000000000000, -0.0064212500000000 ] - [ 0.0030236600000000, -0.0039810400000000, -0.0018909000000000 ] - [ 0.0030236600000000, 0.0039810400000000, -0.0018909000000000 ] - [ 0.0017854000000000, 0.0000000000000000, -0.0024874300000000 ] - [ 0.0019579500000000, 0.0006548500000000, -0.0004657500000000 ] - [ 0.0019579500000000, -0.0006548500000000, -0.0004657500000000 ] - [ -0.0112336200000000, 0.0000000000000000, 0.0368789400000000 ] - [ 0.0022675400000000, -0.0003217200000000, 0.0020223300000000 ] - [ 0.0022675400000000, 0.0003217200000000, 0.0020223300000000 ] - [ 0.0031896700000000, 0.0000000000000000, -0.0006705300000000 ] - [ 0.0031464300000000, 0.0000554000000000, -0.0004966700000000 ] - [ 0.0031464300000000, -0.0000554000000000, -0.0004966700000000 ] - [ 0.0043636600000000, 0.0000000000000000, -0.0093034600000000 ] - [ 0.0028793800000000, 0.0000386900000000, -0.0112953100000000 ] - [ 0.0028793800000000, -0.0000386900000000, -0.0112953100000000 ] - [ 0.0029424200000000, 0.0000000000000000, -0.0115741300000000 ] - [ 0.0029122900000000, 0.0000447100000000, -0.0114875500000000 ] - [ 0.0029122900000000, -0.0000447100000000, -0.0114875500000000 ] - [ -0.0072524900000000, 0.0008015500000000, 0.0003970800000000 ] - [ -0.0072524900000000, -0.0008015500000000, 0.0003970800000000 ] - [ -0.0036629900000000, 0.0000000000000000, 0.0003087700000000 ] - [ -0.0027181400000000, -0.0000851000000000, -0.0003307200000000 ] - [ -0.0027181400000000, 0.0000851000000000, -0.0003307200000000 ] - [ -0.0028621500000000, 0.0000000000000000, -0.0001831900000000 ] - [ -0.0018500300000000, -0.0006238800000000, 0.0141936200000000 ] - [ -0.0018500300000000, 0.0006238800000000, 0.0141936200000000 ] - [ -0.0027589600000000, 0.0000000000000000, 0.0115413300000000 ] - [ -0.0029114200000000, -0.0000075600000000, 0.0110218700000000 ] - [ -0.0029114200000000, 0.0000075600000000, 0.0110218700000000 ] - [ -0.0028989100000000, 0.0000000000000000, 0.0111597200000000 ] - [ 0.0012268600000000, -0.0019554900000000, 0.0005978200000000 ] - [ 0.0012268600000000, 0.0019554900000000, 0.0005978200000000 ] - [ -0.0020032700000000, 0.0000000000000000, -0.0000008300000000 ] - [ -0.0022130100000000, 0.0000562500000000, -0.0007947700000000 ] - [ -0.0022130100000000, -0.0000562500000000, -0.0007947700000000 ] - [ -0.0021365400000000, 0.0000000000000000, -0.0006526600000000 ] - [ 0.0015196500000000, -0.0001068300000000, 0.0002602000000000 ] - [ 0.0015196500000000, 0.0001068300000000, 0.0002602000000000 ] - [ 0.0019106200000000, 0.0000000000000000, 0.0002858200000000 ] - [ 0.0019999700000000, -0.0000455600000000, 0.0002533500000000 ] - [ 0.0019999700000000, 0.0000455600000000, 0.0002533500000000 ] - [ 0.0019852900000000, 0.0000000000000000, 0.0002900600000000 ] - [ 0.0040879700000000, -0.0001025900000000, 0.0006665200000000 ] - [ 0.0040879700000000, 0.0001025900000000, 0.0006665200000000 ] - [ 0.0034501500000000, 0.0000000000000000, 0.0002338700000000 ] - [ 0.0027753400000000, -0.0000332700000000, -0.0001542000000000 ] - [ 0.0027753400000000, 0.0000332700000000, -0.0001542000000000 ] - [ 0.0028639500000000, 0.0000000000000000, -0.0001221200000000 ] - [ 0.0050648800000000, 0.0002850400000000, -0.0110468900000000 ] - [ 0.0050648800000000, -0.0002850400000000, -0.0110468900000000 ] - [ 0.0032432800000000, 0.0000000000000000, -0.0110690000000000 ] - [ 0.0025774500000000, -0.0002001900000000, -0.0120172400000000 ] - [ 0.0025774500000000, 0.0002001900000000, -0.0120172400000000 ] - [ 0.0028283900000000, 0.0000000000000000, -0.0114936700000000 ] - [ -0.0011436200000000, 0.0000000000000000, 0.0012339400000000 ] - [ -0.0020531400000000, 0.0000735100000000, 0.0004567800000000 ] - [ -0.0020531400000000, -0.0000735100000000, 0.0004567800000000 ] - [ -0.0036899500000000, 0.0000000000000000, -0.0002617000000000 ] - [ -0.0033230700000000, 0.0000410300000000, -0.0001316300000000 ] - [ -0.0033230700000000, -0.0000410300000000, -0.0001316300000000 ] - [ -0.0023838900000000, 0.0000000000000000, 0.0116851700000000 ] - [ -0.0028070500000000, 0.0002715900000000, 0.0116790800000000 ] - [ -0.0028070500000000, -0.0002715900000000, 0.0116790800000000 ] - [ -0.0030055000000000, 0.0000000000000000, 0.0111801900000000 ] - [ -0.0029700100000000, 0.0000000600000000, 0.0112561800000000 ] - [ -0.0029700100000000, -0.0000000600000000, 0.0112561800000000 ] - [ -0.0046920900000000, 0.0000000000000000, 0.0068026100000000 ] - [ -0.0018611800000000, 0.0001051400000000, -0.0000071700000000 ] - [ -0.0018611800000000, -0.0001051400000000, -0.0000071700000000 ] - [ -0.0018721400000000, 0.0000000000000000, -0.0005818400000000 ] - [ -0.0018896500000000, 0.0000265700000000, -0.0005154600000000 ] - [ -0.0018896500000000, -0.0000265700000000, -0.0005154600000000 ]- atom: 85 displacement: [ 0.0099999992582865, 0.0000000000000000, 0.0000038515282765 ] forces: - [ 0.0004950400000000, -0.0002712200000000, 0.0002159900000000 ] - [ 0.0004950400000000, 0.0002712200000000, 0.0002159900000000 ] - [ 0.0007358700000000, 0.0000000000000000, 0.0005112400000000 ] - [ 0.0005095400000000, -0.0000315500000000, 0.0005741500000000 ] - [ 0.0005095400000000, 0.0000315500000000, 0.0005741500000000 ] - [ 0.0007152800000000, 0.0000000000000000, 0.0005740400000000 ] - [ 0.0006604500000000, 0.0000000000000000, 0.0000144300000000 ] - [ -0.0008118800000000, 0.0002830400000000, -0.0003636300000000 ] - [ -0.0008118800000000, -0.0002830400000000, -0.0003636300000000 ] - [ -0.0003981000000000, 0.0000000000000000, -0.0009838600000000 ] - [ -0.0006869800000000, 0.0000458400000000, -0.0006399200000000 ] - [ -0.0006869800000000, -0.0000458400000000, -0.0006399200000000 ] - [ 0.0007104500000000, 0.0000000000000000, 0.0010785400000000 ] - [ 0.0008023900000000, -0.0000798100000000, 0.0007480100000000 ] - [ 0.0008023900000000, 0.0000798100000000, 0.0007480100000000 ] - [ 0.0021203200000000, 0.0000000000000000, -0.0005107800000000 ] - [ 0.0009961300000000, -0.0002029600000000, 0.0004288200000000 ] - [ 0.0009961300000000, 0.0002029600000000, 0.0004288200000000 ] - [ -0.0013189700000000, 0.0003127400000000, -0.0010075400000000 ] - [ -0.0013189700000000, -0.0003127400000000, -0.0010075400000000 ] - [ -0.0008394100000000, 0.0000000000000000, -0.0006296700000000 ] - [ -0.0008729300000000, -0.0000277200000000, -0.0006030900000000 ] - [ -0.0008729300000000, 0.0000277200000000, -0.0006030900000000 ] - [ -0.0008340300000000, 0.0000000000000000, -0.0005812700000000 ] - [ 0.0062630700000000, 0.0000000000000000, 0.0064453200000000 ] - [ -0.0045885900000000, 0.0013827800000000, -0.0024803300000000 ] - [ -0.0045885900000000, -0.0013827800000000, -0.0024803300000000 ] - [ -0.0058370300000000, 0.0000000000000000, -0.0018643000000000 ] - [ -0.0056891700000000, 0.0001429800000000, -0.0023321700000000 ] - [ -0.0056891700000000, -0.0001429800000000, -0.0023321700000000 ] - [ 0.0024353700000000, -0.0006785700000000, 0.0028253000000000 ] - [ 0.0024353700000000, 0.0006785700000000, 0.0028253000000000 ] - [ 0.0052382600000000, 0.0000000000000000, 0.0026355300000000 ] - [ 0.0054910500000000, -0.0000151900000000, 0.0022366900000000 ] - [ 0.0054910500000000, 0.0000151900000000, 0.0022366900000000 ] - [ 0.0055263100000000, 0.0000000000000000, 0.0023419700000000 ] - [ -0.0076713900000000, 0.0008239000000000, -0.0015415400000000 ] - [ -0.0076713900000000, -0.0008239000000000, -0.0015415400000000 ] - [ -0.0060559600000000, 0.0000000000000000, -0.0022937500000000 ] - [ -0.0057001400000000, 0.0001462800000000, -0.0029303200000000 ] - [ -0.0057001400000000, -0.0001462800000000, -0.0029303200000000 ] - [ -0.0056103900000000, 0.0000000000000000, -0.0026609200000000 ] - [ 0.0271752500000000, 0.0000000000000000, -0.0049866400000000 ] - [ 0.0069311200000000, -0.0015076000000000, 0.0029396700000000 ] - [ 0.0069311200000000, 0.0015076000000000, 0.0029396700000000 ] - [ 0.0058252700000000, 0.0000000000000000, 0.0024887800000000 ] - [ 0.0057389500000000, -0.0000123600000000, 0.0025348700000000 ] - [ 0.0057389500000000, 0.0000123600000000, 0.0025348700000000 ] - [ -0.0075879500000000, 0.0043927500000000, 0.0100073300000000 ] - [ -0.0075879500000000, -0.0043927500000000, 0.0100073300000000 ] - [ -0.0052074700000000, 0.0000000000000000, 0.0117505700000000 ] - [ -0.0070728400000000, -0.0000005300000000, 0.0114098400000000 ] - [ -0.0070728400000000, 0.0000005300000000, 0.0114098400000000 ] - [ -0.0070858100000000, 0.0000000000000000, 0.0114302500000000 ] - [ 0.0059138500000000, 0.0000000000000000, -0.0119684200000000 ] - [ 0.0068257700000000, 0.0000514100000000, -0.0115665900000000 ] - [ 0.0068257700000000, -0.0000514100000000, -0.0115665900000000 ] - [ 0.0068503000000000, 0.0000000000000000, -0.0114168900000000 ] - [ 0.0070273900000000, -0.0000161700000000, -0.0114174800000000 ] - [ 0.0070273900000000, 0.0000161700000000, -0.0114174800000000 ] - [ -0.0096053000000000, 0.0000000000000000, 0.0107359800000000 ] - [ -0.0075945000000000, -0.0001137800000000, 0.0112102200000000 ] - [ -0.0075945000000000, 0.0001137800000000, 0.0112102200000000 ] - [ -0.0073024400000000, 0.0000000000000000, 0.0114466300000000 ] - [ -0.0072581300000000, 0.0000041800000000, 0.0114312200000000 ] - [ -0.0072581300000000, -0.0000041800000000, 0.0114312200000000 ] - [ 0.0095959300000000, 0.0006027700000000, -0.0112248800000000 ] - [ 0.0095959300000000, -0.0006027700000000, -0.0112248800000000 ] - [ 0.0072304600000000, 0.0000000000000000, -0.0113654600000000 ] - [ 0.0075952200000000, -0.0000557800000000, -0.0113701400000000 ] - [ 0.0075952200000000, 0.0000557800000000, -0.0113701400000000 ] - [ 0.0072935800000000, 0.0000000000000000, -0.0113937900000000 ] - [ 0.0051060700000000, 0.0000000000000000, 0.0004747300000000 ] - [ 0.0024844300000000, -0.0002512500000000, 0.0001616000000000 ] - [ 0.0024844300000000, 0.0002512500000000, 0.0001616000000000 ] - [ 0.0020404200000000, 0.0000000000000000, 0.0005432000000000 ] - [ 0.0020106900000000, -0.0000414500000000, 0.0003968300000000 ] - [ 0.0020106900000000, 0.0000414500000000, 0.0003968300000000 ] - [ 0.0086450000000000, 0.0000000000000000, 0.0000432100000000 ] - [ 0.0035227800000000, -0.0002674800000000, 0.0001841400000000 ] - [ 0.0035227800000000, 0.0002674800000000, 0.0001841400000000 ] - [ 0.0033498200000000, 0.0000000000000000, 0.0000729900000000 ] - [ 0.0031836300000000, -0.0000124200000000, 0.0000577400000000 ] - [ 0.0031836300000000, 0.0000124200000000, 0.0000577400000000 ] - [ -0.0323086700000000, 0.0000000000000000, -0.0091215800000000 ] - [ -0.0012718000000000, 0.0000234900000000, -0.0111972200000000 ] - [ -0.0012718000000000, -0.0000234900000000, -0.0111972200000000 ] - [ 0.0028222500000000, 0.0000000000000000, -0.0114772600000000 ] - [ 0.0028375500000000, 0.0000034800000000, -0.0114409600000000 ] - [ 0.0028375500000000, -0.0000034800000000, -0.0114409600000000 ] - [ -0.0012833600000000, 0.0082291700000000, -0.0006422600000000 ] - [ -0.0012833600000000, -0.0082291700000000, -0.0006422600000000 ] - [ -0.0034732200000000, 0.0000000000000000, -0.0003021900000000 ] - [ -0.0030297600000000, 0.0000209000000000, -0.0000175500000000 ] - [ -0.0030297600000000, -0.0000209000000000, -0.0000175500000000 ] - [ -0.0030220000000000, 0.0000000000000000, -0.0000279300000000 ] - [ -0.0023683300000000, 0.0001699400000000, 0.0114123100000000 ] - [ -0.0023683300000000, -0.0001699400000000, 0.0114123100000000 ] - [ -0.0027667100000000, 0.0000000000000000, 0.0113865300000000 ] - [ -0.0028193700000000, -0.0000416100000000, 0.0115185900000000 ] - [ -0.0028193700000000, 0.0000416100000000, 0.0115185900000000 ] - [ -0.0028678500000000, 0.0000000000000000, 0.0114487000000000 ] - [ -0.0045741700000000, 0.0035867900000000, 0.0013089400000000 ] - [ -0.0045741700000000, -0.0035867900000000, 0.0013089400000000 ] - [ -0.0022501900000000, 0.0000000000000000, -0.0000469900000000 ] - [ -0.0019912200000000, 0.0004463900000000, -0.0009125800000000 ] - [ -0.0019912200000000, -0.0004463900000000, -0.0009125800000000 ] - [ -0.0019671500000000, 0.0000000000000000, -0.0003418000000000 ] - [ 0.0018591300000000, -0.0097114800000000, 0.0024663400000000 ] - [ 0.0018591300000000, 0.0097114800000000, 0.0024663400000000 ] - [ 0.0012583100000000, 0.0000000000000000, 0.0002673300000000 ] - [ 0.0018970900000000, -0.0000048100000000, 0.0001628000000000 ] - [ 0.0018970900000000, 0.0000048100000000, 0.0001628000000000 ] - [ 0.0018990000000000, 0.0000000000000000, 0.0001977200000000 ] - [ 0.0026232200000000, -0.0032151800000000, -0.0023441800000000 ] - [ 0.0026232200000000, 0.0032151800000000, -0.0023441800000000 ] - [ 0.0031007300000000, 0.0000000000000000, -0.0003092400000000 ] - [ 0.0026971400000000, -0.0001742800000000, 0.0002661900000000 ] - [ 0.0026971400000000, 0.0001742800000000, 0.0002661900000000 ] - [ 0.0029041500000000, 0.0000000000000000, 0.0000667800000000 ] - [ 0.0034721400000000, -0.0003287100000000, -0.0114648500000000 ] - [ 0.0034721400000000, 0.0003287100000000, -0.0114648500000000 ] - [ 0.0030935400000000, 0.0000000000000000, -0.0113818900000000 ] - [ 0.0029808500000000, 0.0000102400000000, -0.0113012900000000 ] - [ 0.0029808500000000, -0.0000102400000000, -0.0113012900000000 ] - [ 0.0029558800000000, 0.0000000000000000, -0.0113566100000000 ] - [ 0.0065906000000000, 0.0000000000000000, 0.0020935100000000 ] - [ -0.0025548100000000, 0.0002733900000000, 0.0000073800000000 ] - [ -0.0025548100000000, -0.0002733900000000, 0.0000073800000000 ] - [ -0.0029859000000000, 0.0000000000000000, 0.0000939200000000 ] - [ -0.0029955200000000, 0.0000163000000000, 0.0000540900000000 ] - [ -0.0029955200000000, -0.0000163000000000, 0.0000540900000000 ] - [ -0.0092275800000000, 0.0000000000000000, 0.0060483400000000 ] - [ -0.0034529000000000, 0.0000660600000000, 0.0113722100000000 ] - [ -0.0034529000000000, -0.0000660600000000, 0.0113722100000000 ] - [ -0.0033455700000000, 0.0000000000000000, 0.0110361900000000 ] - [ -0.0030192400000000, -0.0000428300000000, 0.0113475100000000 ] - [ -0.0030192400000000, 0.0000428300000000, 0.0113475100000000 ] - [ -0.0005543300000000, 0.0000000000000000, -0.0004838900000000 ] - [ -0.0014930400000000, 0.0001970300000000, -0.0004226000000000 ] - [ -0.0014930400000000, -0.0001970300000000, -0.0004226000000000 ] - [ -0.0014463200000000, 0.0000000000000000, 0.0002999700000000 ] - [ -0.0018220900000000, 0.0001014700000000, -0.0000683000000000 ] - [ -0.0018220900000000, -0.0001014700000000, -0.0000683000000000 ]- atom: 85 displacement: [ -0.0099999992582865, 0.0000000000000000, -0.0000038515282765 ] forces: - [ 0.0010903100000000, 0.0002702100000000, 0.0009477100000000 ] - [ 0.0010903100000000, -0.0002702100000000, 0.0009477100000000 ] - [ 0.0008508300000000, 0.0000000000000000, 0.0006537800000000 ] - [ 0.0010757800000000, 0.0000321400000000, 0.0005868100000000 ] - [ 0.0010757800000000, -0.0000321400000000, 0.0005868100000000 ] - [ 0.0008688000000000, 0.0000000000000000, 0.0005872400000000 ] - [ -0.0023954500000000, 0.0000000000000000, -0.0010675600000000 ] - [ -0.0007865600000000, -0.0002712600000000, -0.0007949400000000 ] - [ -0.0007865600000000, 0.0002712600000000, -0.0007949400000000 ] - [ -0.0011874900000000, 0.0000000000000000, -0.0001765800000000 ] - [ -0.0008979100000000, -0.0000448200000000, -0.0005196500000000 ] - [ -0.0008979100000000, 0.0000448200000000, -0.0005196500000000 ] - [ 0.0008747400000000, 0.0000000000000000, 0.0000916800000000 ] - [ 0.0007822000000000, 0.0000800500000000, 0.0004184600000000 ] - [ 0.0007822000000000, -0.0000800500000000, 0.0004184600000000 ] - [ -0.0005087300000000, 0.0000000000000000, 0.0017222900000000 ] - [ 0.0005959500000000, 0.0002140900000000, 0.0007390500000000 ] - [ 0.0005959500000000, -0.0002140900000000, 0.0007390500000000 ] - [ -0.0002652600000000, -0.0003119700000000, -0.0001607700000000 ] - [ -0.0002652600000000, 0.0003119700000000, -0.0001607700000000 ] - [ -0.0007481200000000, 0.0000000000000000, -0.0005365300000000 ] - [ -0.0007136700000000, 0.0000274500000000, -0.0005586200000000 ] - [ -0.0007136700000000, -0.0000274500000000, -0.0005586200000000 ] - [ -0.0007519100000000, 0.0000000000000000, -0.0005802200000000 ] - [ -0.0177940800000000, 0.0000000000000000, -0.0119773400000000 ] - [ -0.0066635600000000, -0.0013666600000000, -0.0025205300000000 ] - [ -0.0066635600000000, 0.0013666600000000, -0.0025205300000000 ] - [ -0.0054064000000000, 0.0000000000000000, -0.0031124600000000 ] - [ -0.0055553100000000, -0.0001418400000000, -0.0026404600000000 ] - [ -0.0055553100000000, 0.0001418400000000, -0.0026404600000000 ] - [ 0.0087968300000000, 0.0006759600000000, 0.0021504400000000 ] - [ 0.0087968300000000, -0.0006759600000000, 0.0021504400000000 ] - [ 0.0060117400000000, 0.0000000000000000, 0.0023409500000000 ] - [ 0.0057470000000000, 0.0000127700000000, 0.0027394800000000 ] - [ 0.0057470000000000, -0.0000127700000000, 0.0027394800000000 ] - [ 0.0057105600000000, 0.0000000000000000, 0.0026337000000000 ] - [ -0.0035836200000000, -0.0008161700000000, -0.0034277100000000 ] - [ -0.0035836200000000, 0.0008161700000000, -0.0034277100000000 ] - [ -0.0051890700000000, 0.0000000000000000, -0.0026787100000000 ] - [ -0.0055333600000000, -0.0001497600000000, -0.0020431800000000 ] - [ -0.0055333600000000, 0.0001497600000000, -0.0020431800000000 ] - [ -0.0056269400000000, 0.0000000000000000, -0.0023168500000000 ] - [ -0.0144034200000000, 0.0000000000000000, 0.0093460000000000 ] - [ 0.0043281000000000, 0.0015218800000000, 0.0020265000000000 ] - [ 0.0043281000000000, -0.0015218800000000, 0.0020265000000000 ] - [ 0.0054151800000000, 0.0000000000000000, 0.0024956000000000 ] - [ 0.0055022700000000, 0.0000155900000000, 0.0024466400000000 ] - [ 0.0055022700000000, -0.0000155900000000, 0.0024466400000000 ] - [ -0.0063331500000000, -0.0032378100000000, 0.0122557400000000 ] - [ -0.0063331500000000, 0.0032378100000000, 0.0122557400000000 ] - [ -0.0091985200000000, 0.0000000000000000, 0.0111016200000000 ] - [ -0.0072682000000000, 0.0000001500000000, 0.0114309700000000 ] - [ -0.0072682000000000, -0.0000001500000000, 0.0114309700000000 ] - [ -0.0072552100000000, 0.0000000000000000, 0.0114107700000000 ] - [ 0.0084243500000000, 0.0000000000000000, -0.0108841300000000 ] - [ 0.0075164700000000, -0.0000508700000000, -0.0112753800000000 ] - [ 0.0075164700000000, 0.0000508700000000, -0.0112753800000000 ] - [ 0.0074942800000000, 0.0000000000000000, -0.0114247800000000 ] - [ 0.0073147500000000, 0.0000173400000000, -0.0114243100000000 ] - [ 0.0073147500000000, -0.0000173400000000, -0.0114243100000000 ] - [ -0.0047463100000000, 0.0000000000000000, 0.0121051500000000 ] - [ -0.0067512000000000, 0.0001131100000000, 0.0116305300000000 ] - [ -0.0067512000000000, -0.0001131100000000, 0.0116305300000000 ] - [ -0.0070389500000000, 0.0000000000000000, 0.0113959500000000 ] - [ -0.0070837000000000, -0.0000039700000000, 0.0114109700000000 ] - [ -0.0070837000000000, 0.0000039700000000, 0.0114109700000000 ] - [ 0.0047647200000000, -0.0006107500000000, -0.0116238500000000 ] - [ 0.0047647200000000, 0.0006107500000000, -0.0116238500000000 ] - [ 0.0071121800000000, 0.0000000000000000, -0.0114579100000000 ] - [ 0.0067450000000000, 0.0000557900000000, -0.0114775100000000 ] - [ 0.0067450000000000, -0.0000557900000000, -0.0114775100000000 ] - [ 0.0070480900000000, 0.0000000000000000, -0.0114463200000000 ] - [ -0.0012195400000000, 0.0000000000000000, 0.0000603100000000 ] - [ 0.0013925100000000, 0.0002479800000000, 0.0003756800000000 ] - [ 0.0013925100000000, -0.0002479800000000, 0.0003756800000000 ] - [ 0.0018350100000000, 0.0000000000000000, -0.0000095100000000 ] - [ 0.0018628200000000, 0.0000407500000000, 0.0001359200000000 ] - [ 0.0018628200000000, -0.0000407500000000, 0.0001359200000000 ] - [ -0.0025630000000000, 0.0000000000000000, -0.0000233000000000 ] - [ 0.0025210600000000, 0.0002646800000000, -0.0001620400000000 ] - [ 0.0025210600000000, -0.0002646800000000, -0.0001620400000000 ] - [ 0.0026925500000000, 0.0000000000000000, -0.0000486400000000 ] - [ 0.0028597200000000, 0.0000119100000000, -0.0000339500000000 ] - [ 0.0028597200000000, -0.0000119100000000, -0.0000339500000000 ] - [ 0.0363588300000000, 0.0000000000000000, -0.0116743900000000 ] - [ 0.0070758100000000, 0.0000004300000000, -0.0114939300000000 ] - [ 0.0070758100000000, -0.0000004300000000, -0.0114939300000000 ] - [ 0.0030046700000000, 0.0000000000000000, -0.0113241600000000 ] - [ 0.0029891800000000, -0.0000058200000000, -0.0113597000000000 ] - [ 0.0029891800000000, 0.0000058200000000, -0.0113597000000000 ] - [ -0.0048254600000000, -0.0083711200000000, 0.0005883700000000 ] - [ -0.0048254600000000, 0.0083711200000000, 0.0005883700000000 ] - [ -0.0025963800000000, 0.0000000000000000, 0.0002634200000000 ] - [ -0.0030136500000000, -0.0000201600000000, -0.0000084300000000 ] - [ -0.0030136500000000, 0.0000201600000000, -0.0000084300000000 ] - [ -0.0030217900000000, 0.0000000000000000, 0.0000017000000000 ] - [ -0.0034555300000000, -0.0001669500000000, 0.0113878200000000 ] - [ -0.0034555300000000, 0.0001669500000000, 0.0113878200000000 ] - [ -0.0030593800000000, 0.0000000000000000, 0.0114102300000000 ] - [ -0.0030070300000000, 0.0000407500000000, 0.0112801800000000 ] - [ -0.0030070300000000, -0.0000407500000000, 0.0112801800000000 ] - [ -0.0029573200000000, 0.0000000000000000, 0.0113494700000000 ] - [ 0.0006838200000000, -0.0035740200000000, -0.0018446300000000 ] - [ 0.0006838200000000, 0.0035740200000000, -0.0018446300000000 ] - [ -0.0016311800000000, 0.0000000000000000, -0.0004876700000000 ] - [ -0.0018776300000000, -0.0004492200000000, 0.0003803500000000 ] - [ -0.0018776300000000, 0.0004492200000000, 0.0003803500000000 ] - [ -0.0019061700000000, 0.0000000000000000, -0.0001934200000000 ] - [ 0.0020378200000000, 0.0095353000000000, -0.0018809900000000 ] - [ 0.0020378200000000, -0.0095353000000000, -0.0018809900000000 ] - [ 0.0026644800000000, 0.0000000000000000, 0.0002675100000000 ] - [ 0.0019790600000000, 0.0000056900000000, 0.0003678300000000 ] - [ 0.0019790600000000, -0.0000056900000000, 0.0003678300000000 ] - [ 0.0019768700000000, 0.0000000000000000, 0.0003339200000000 ] - [ 0.0034118600000000, 0.0031917200000000, 0.0023533400000000 ] - [ 0.0034118600000000, -0.0031917200000000, 0.0023533400000000 ] - [ 0.0029433400000000, 0.0000000000000000, 0.0003338800000000 ] - [ 0.0033439300000000, 0.0001777100000000, -0.0002472700000000 ] - [ 0.0033439300000000, -0.0001777100000000, -0.0002472700000000 ] - [ 0.0031368900000000, 0.0000000000000000, -0.0000435600000000 ] - [ 0.0023563000000000, 0.0003270900000000, -0.0113315500000000 ] - [ 0.0023563000000000, -0.0003270900000000, -0.0113315500000000 ] - [ 0.0027319500000000, 0.0000000000000000, -0.0114137200000000 ] - [ 0.0028446100000000, -0.0000105100000000, -0.0114989300000000 ] - [ 0.0028446100000000, 0.0000105100000000, -0.0114989300000000 ] - [ 0.0028697200000000, 0.0000000000000000, -0.0114433000000000 ] - [ -0.0125682800000000, 0.0000000000000000, -0.0020949500000000 ] - [ -0.0034872000000000, -0.0002742400000000, -0.0000306500000000 ] - [ -0.0034872000000000, 0.0002742400000000, -0.0000306500000000 ] - [ -0.0030612700000000, 0.0000000000000000, -0.0001205000000000 ] - [ -0.0030488400000000, -0.0000174100000000, -0.0000792300000000 ] - [ -0.0030488400000000, 0.0000174100000000, -0.0000792300000000 ] - [ 0.0033437100000000, 0.0000000000000000, 0.0167560700000000 ] - [ -0.0023804900000000, -0.0000488200000000, 0.0114222200000000 ] - [ -0.0023804900000000, 0.0000488200000000, 0.0114222200000000 ] - [ -0.0024759400000000, 0.0000000000000000, 0.0117554100000000 ] - [ -0.0028070400000000, 0.0000365500000000, 0.0114467100000000 ] - [ -0.0028070400000000, -0.0000365500000000, 0.0114467100000000 ] - [ -0.0033106800000000, 0.0000000000000000, -0.0000515000000000 ] - [ -0.0023814800000000, -0.0001964600000000, -0.0001141500000000 ] - [ -0.0023814800000000, 0.0001964600000000, -0.0001141500000000 ] - [ -0.0024374100000000, 0.0000000000000000, -0.0008378400000000 ] - [ -0.0020529400000000, -0.0001037200000000, -0.0004647800000000 ] - [ -0.0020529400000000, 0.0001037200000000, -0.0004647800000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007076600000000, 0.0000706500000000, 0.0004646600000000 ] - [ 0.0008742200000000, 0.0000748000000000, 0.0006966400000000 ] - [ 0.0007926100000000, -0.0001464500000000, 0.0005831700000000 ] - [ 0.0007230300000000, 0.0000667000000000, 0.0006546600000000 ] - [ 0.0008603500000000, 0.0000694800000000, 0.0005076200000000 ] - [ 0.0007929800000000, -0.0001361600000000, 0.0005802400000000 ] - [ -0.0008222600000000, 0.0012483300000000, -0.0005637400000000 ] - [ 0.0000312300000000, -0.0005391900000000, -0.0011918800000000 ] - [ -0.0016032000000000, -0.0005437400000000, 0.0000186300000000 ] - [ -0.0007924600000000, 0.0002700400000000, -0.0005853700000000 ] - [ -0.0007641300000000, -0.0001226600000000, -0.0004532600000000 ] - [ -0.0008210100000000, -0.0001265800000000, -0.0007107200000000 ] - [ 0.0007939300000000, 0.0002864400000000, 0.0005794300000000 ] - [ 0.0007149400000000, -0.0001306400000000, 0.0006595100000000 ] - [ 0.0008707700000000, -0.0001346600000000, 0.0005036200000000 ] - [ 0.0008109000000000, 0.0014030500000000, 0.0006107800000000 ] - [ 0.0003832300000000, -0.0005377600000000, -0.0003663400000000 ] - [ 0.0011954900000000, -0.0005408000000000, 0.0015134700000000 ] - [ -0.0003478200000000, 0.0000770100000000, -0.0003403100000000 ] - [ -0.0012364400000000, 0.0000809000000000, -0.0008229800000000 ] - [ -0.0007953000000000, -0.0002405000000000, -0.0005835000000000 ] - [ -0.0007766500000000, 0.0000346800000000, -0.0006082700000000 ] - [ -0.0008074600000000, 0.0000364600000000, -0.0005556300000000 ] - [ -0.0007922000000000, -0.0000703800000000, -0.0005811300000000 ] - [ -0.0056504500000000, 0.0049255400000000, -0.0024891700000000 ] - [ -0.0040805200000000, -0.0017885300000000, 0.0006495300000000 ] - [ -0.0071451500000000, -0.0018328900000000, -0.0055766200000000 ] - [ -0.0056217900000000, 0.0005830800000000, -0.0024857600000000 ] - [ -0.0054484000000000, -0.0002931000000000, -0.0026703800000000 ] - [ -0.0057917300000000, -0.0003002500000000, -0.0023086800000000 ] - [ 0.0033805500000000, 0.0003781600000000, 0.0021262200000000 ] - [ 0.0078498200000000, 0.0004002300000000, 0.0028588200000000 ] - [ 0.0056339500000000, -0.0009555000000000, 0.0024921500000000 ] - [ 0.0055574600000000, 0.0000945600000000, 0.0024872000000000 ] - [ 0.0056818100000000, 0.0000956700000000, 0.0024850200000000 ] - [ 0.0056204400000000, -0.0001899000000000, 0.0024864000000000 ] - [ -0.0052547000000000, 0.0003205700000000, -0.0027057800000000 ] - [ -0.0059760100000000, 0.0003379800000000, -0.0022641800000000 ] - [ -0.0056223300000000, -0.0006765200000000, -0.0024840800000000 ] - [ -0.0054038700000000, 0.0001557500000000, -0.0022626300000000 ] - [ -0.0058305300000000, 0.0001602100000000, -0.0027160800000000 ] - [ -0.0056201000000000, -0.0003205300000000, -0.0024912800000000 ] - [ 0.0056737400000000, 0.0062513300000000, 0.0025006000000000 ] - [ 0.0024882900000000, -0.0021375600000000, 0.0043679700000000 ] - [ 0.0087156500000000, -0.0021771900000000, 0.0006474500000000 ] - [ 0.0056197600000000, 0.0005412400000000, 0.0024890000000000 ] - [ 0.0055218200000000, -0.0002673300000000, 0.0022906400000000 ] - [ 0.0057157400000000, -0.0002741800000000, 0.0026836000000000 ] - [ -0.0037868300000000, 0.1018207300000000, -0.0001087300000000 ] - [ -0.0108887000000000, 0.1083649700000000, 0.0242534700000000 ] - [ -0.0071718300000000, -0.0094901500000000, 0.0114087000000000 ] - [ -0.0071745800000000, 0.0000524900000000, 0.0114373200000000 ] - [ -0.0071694600000000, 0.0000538200000000, 0.0114060300000000 ] - [ -0.0071716500000000, -0.0001090300000000, 0.0114215900000000 ] - [ 0.0071674600000000, 0.0002690200000000, -0.0114241400000000 ] - [ 0.0073414100000000, -0.0000654100000000, -0.0114237700000000 ] - [ 0.0070042500000000, -0.0000678900000000, -0.0114188500000000 ] - [ 0.0071723500000000, 0.0000643900000000, -0.0114207600000000 ] - [ 0.0070767800000000, -0.0000327800000000, -0.0114222600000000 ] - [ 0.0072636600000000, -0.0000332300000000, -0.0114200300000000 ] - [ -0.0071660300000000, 0.0003576900000000, 0.0114222700000000 ] - [ -0.0072480400000000, -0.0001082800000000, 0.0114820800000000 ] - [ -0.0070964300000000, -0.0001104800000000, 0.0113588800000000 ] - [ -0.0071720600000000, 0.0000373500000000, 0.0114212600000000 ] - [ -0.0071653100000000, -0.0000185700000000, 0.0114233800000000 ] - [ -0.0071778800000000, -0.0000195600000000, 0.0114195600000000 ] - [ 0.0067528600000000, 0.0010428100000000, -0.0101161500000000 ] - [ 0.0075860300000000, 0.0010683900000000, -0.0127063200000000 ] - [ 0.0071726100000000, -0.0007648200000000, -0.0114260000000000 ] - [ 0.0072816700000000, 0.0001894900000000, -0.0118598400000000 ] - [ 0.0070620300000000, 0.0001934700000000, -0.0109864800000000 ] - [ 0.0071705600000000, -0.0002484400000000, -0.0114212000000000 ] - [ 0.0019383000000000, -0.0007275300000000, 0.0002693100000000 ] - [ 0.0017148900000000, 0.0003523300000000, 0.0002517300000000 ] - [ 0.0021575800000000, 0.0003589500000000, 0.0002813200000000 ] - [ 0.0019383800000000, -0.0001011400000000, 0.0002690700000000 ] - [ 0.0019100400000000, 0.0000495200000000, 0.0002135100000000 ] - [ 0.0019653800000000, 0.0000513100000000, 0.0003221000000000 ] - [ 0.0030626000000000, -0.0005674500000000, 0.0000106400000000 ] - [ 0.0021898400000000, 0.0003083300000000, -0.0001761500000000 ] - [ 0.0038443600000000, 0.0003147900000000, 0.0001953700000000 ] - [ 0.0030214200000000, -0.0000891800000000, 0.0000113000000000 ] - [ 0.0030215900000000, 0.0000431600000000, 0.0000584500000000 ] - [ 0.0030227200000000, 0.0000445000000000, -0.0000334800000000 ] - [ 0.0032105100000000, -0.2418818300000000, -0.0126303700000000 ] - [ 0.0029209200000000, 0.0206016700000000, -0.0108921200000000 ] - [ 0.0029441100000000, 0.0201819300000000, -0.0120670000000000 ] - [ 0.0029124400000000, -0.0002020700000000, -0.0113984600000000 ] - [ 0.0029088500000000, 0.0001074000000000, -0.0113738700000000 ] - [ 0.0029165400000000, 0.0001083700000000, -0.0114228300000000 ] - [ 0.0014642700000000, -0.0004644000000000, 0.0018799600000000 ] - [ -0.0076011000000000, -0.0005882100000000, -0.0019478900000000 ] - [ -0.0030514600000000, 0.0010520600000000, -0.0000249800000000 ] - [ -0.0029780800000000, -0.0000602700000000, 0.0000100700000000 ] - [ -0.0030642300000000, -0.0000620100000000, -0.0000305200000000 ] - [ -0.0030214300000000, 0.0001208800000000, -0.0000106800000000 ] - [ -0.0027462500000000, -0.0000982900000000, 0.0117037900000000 ] - [ -0.0030825000000000, -0.0001019600000000, 0.0110918800000000 ] - [ -0.0029143500000000, 0.0002077100000000, 0.0113968900000000 ] - [ -0.0029540400000000, -0.0000466700000000, 0.0113343600000000 ] - [ -0.0028708000000000, -0.0000481200000000, 0.0114657000000000 ] - [ -0.0029121400000000, 0.0000985700000000, 0.0114000500000000 ] - [ -0.0017178600000000, -0.0008972300000000, 0.0000879700000000 ] - [ -0.0021614300000000, -0.0009372900000000, -0.0006198700000000 ] - [ -0.0019351300000000, 0.0011625600000000, -0.0002712700000000 ] - [ -0.0017650100000000, -0.0001697200000000, -0.0005115100000000 ] - [ -0.0021109600000000, -0.0001774900000000, -0.0000249200000000 ] - [ -0.0019387000000000, 0.0003347500000000, -0.0002637200000000 ] - [ -0.0030387900000000, -0.0009503200000000, 0.0000308500000000 ] - [ 0.0070268700000000, -0.0010853600000000, 0.0005197800000000 ] - [ 0.0019687900000000, 0.0011194600000000, 0.0002679000000000 ] - [ 0.0018995900000000, -0.0000750100000000, 0.0002852800000000 ] - [ 0.0019744500000000, -0.0000771700000000, 0.0002525200000000 ] - [ 0.0019369000000000, 0.0001477600000000, 0.0002682700000000 ] - [ 0.0027426100000000, -0.0006925200000000, 0.0002329700000000 ] - [ 0.0032908000000000, -0.0007142800000000, -0.0002136100000000 ] - [ 0.0030219500000000, 0.0008710500000000, 0.0000070300000000 ] - [ 0.0029014700000000, -0.0001320200000000, -0.0002276300000000 ] - [ 0.0031415700000000, -0.0001371600000000, 0.0002514700000000 ] - [ 0.0030221400000000, 0.0002622200000000, 0.0000155000000000 ] - [ 0.0032380100000000, -0.0001418500000000, -0.0114529300000000 ] - [ 0.0025816800000000, -0.0001466200000000, -0.0113468500000000 ] - [ 0.0029105800000000, 0.0002655800000000, -0.0113993700000000 ] - [ 0.0029024100000000, -0.0000279000000000, -0.0114168000000000 ] - [ 0.0029242800000000, -0.0000294000000000, -0.0113807300000000 ] - [ 0.0029132900000000, 0.0000573000000000, -0.0113990400000000 ] - [ -0.0030599200000000, -0.0005963900000000, -0.0000229900000000 ] - [ -0.0022167300000000, 0.0002603300000000, -0.0000738700000000 ] - [ -0.0038149800000000, 0.0002651700000000, 0.0000463400000000 ] - [ -0.0030213200000000, -0.0001043500000000, -0.0000107600000000 ] - [ -0.0029723900000000, 0.0000520400000000, 0.0000015400000000 ] - [ -0.0030703400000000, 0.0000532300000000, -0.0000237400000000 ] - [ -0.0029213100000000, -0.0030729500000000, 0.0114270600000000 ] - [ -0.0028552200000000, 0.0002399700000000, 0.0107765400000000 ] - [ -0.0029706000000000, 0.0002558100000000, 0.0120089700000000 ] - [ -0.0029125600000000, -0.0005419700000000, 0.0113962000000000 ] - [ -0.0029538600000000, 0.0002531100000000, 0.0116408800000000 ] - [ -0.0028741600000000, 0.0002559200000000, 0.0111646600000000 ] - [ -0.0019342100000000, -0.0002717900000000, -0.0002659200000000 ] - [ -0.0020506700000000, 0.0001187800000000, -0.0003001800000000 ] - [ -0.0018271400000000, 0.0001236600000000, -0.0002346300000000 ] - [ -0.0019408700000000, -0.0002823500000000, -0.0002681900000000 ] - [ -0.0017050100000000, 0.0001359700000000, -0.0000236500000000 ] - [ -0.0021653100000000, 0.0001382900000000, -0.0005060500000000 ]- atom: 85 displacement: [ -0.0026676959266065, 0.0000000000000000, 0.0096376033557709 ] forces: - [ 0.0005431700000000, -0.0002486800000000, 0.0002232900000000 ] - [ 0.0005431700000000, 0.0002486800000000, 0.0002232900000000 ] - [ 0.0007868200000000, 0.0000000000000000, 0.0004854200000000 ] - [ 0.0010471000000000, 0.0000820400000000, 0.0007356900000000 ] - [ 0.0010471000000000, -0.0000820400000000, 0.0007356900000000 ] - [ 0.0008624500000000, 0.0000000000000000, 0.0007014000000000 ] - [ -0.0011277900000000, 0.0000000000000000, 0.0005599900000000 ] - [ -0.0004668800000000, -0.0002850500000000, -0.0005658300000000 ] - [ -0.0004668800000000, 0.0002850500000000, -0.0005658300000000 ] - [ -0.0007546600000000, 0.0000000000000000, -0.0014389000000000 ] - [ -0.0007773000000000, 0.0001520500000000, -0.0008617700000000 ] - [ -0.0007773000000000, -0.0001520500000000, -0.0008617700000000 ] - [ 0.0010447100000000, 0.0000000000000000, 0.0000040600000000 ] - [ 0.0008590500000000, 0.0001456900000000, 0.0003344900000000 ] - [ 0.0008590500000000, -0.0001456900000000, 0.0003344900000000 ] - [ -0.0002414700000000, 0.0000000000000000, -0.0000518600000000 ] - [ 0.0005737800000000, -0.0002567400000000, 0.0004450100000000 ] - [ 0.0005737800000000, 0.0002567400000000, 0.0004450100000000 ] - [ -0.0010192800000000, -0.0000203000000000, -0.0002858900000000 ] - [ -0.0010192800000000, 0.0000203000000000, -0.0002858900000000 ] - [ -0.0008723100000000, 0.0000000000000000, -0.0004664600000000 ] - [ -0.0007953000000000, -0.0000625400000000, -0.0008351000000000 ] - [ -0.0007953000000000, 0.0000625400000000, -0.0008351000000000 ] - [ -0.0008056400000000, 0.0000000000000000, -0.0007335100000000 ] - [ 0.0029115300000000, 0.0000000000000000, 0.0247348700000000 ] - [ -0.0050790700000000, 0.0003000200000000, -0.0002422700000000 ] - [ -0.0050790700000000, -0.0003000200000000, -0.0002422700000000 ] - [ -0.0049306200000000, 0.0000000000000000, -0.0036951400000000 ] - [ -0.0052467400000000, -0.0002815700000000, -0.0029675700000000 ] - [ -0.0052467400000000, 0.0002815700000000, -0.0029675700000000 ] - [ 0.0063115600000000, -0.0004853900000000, 0.0035126600000000 ] - [ 0.0063115600000000, 0.0004853900000000, 0.0035126600000000 ] - [ 0.0059109400000000, 0.0000000000000000, 0.0027656300000000 ] - [ 0.0057067500000000, 0.0000069000000000, 0.0020871800000000 ] - [ 0.0057067500000000, -0.0000069000000000, 0.0020871800000000 ] - [ 0.0057135400000000, 0.0000000000000000, 0.0022780800000000 ] - [ -0.0048462700000000, -0.0007859200000000, -0.0023243700000000 ] - [ -0.0048462700000000, 0.0007859200000000, -0.0023243700000000 ] - [ -0.0056829700000000, 0.0000000000000000, -0.0023546100000000 ] - [ -0.0062580700000000, 0.0002645100000000, -0.0029875900000000 ] - [ -0.0062580700000000, -0.0002645100000000, -0.0029875900000000 ] - [ -0.0058499700000000, 0.0000000000000000, -0.0026526700000000 ] - [ -0.0100587900000000, 0.0000000000000000, 0.0162360300000000 ] - [ 0.0040783000000000, -0.0000012100000000, 0.0038685400000000 ] - [ 0.0040783000000000, 0.0000012100000000, 0.0038685400000000 ] - [ 0.0054540400000000, 0.0000000000000000, 0.0012378200000000 ] - [ 0.0055084200000000, -0.0002117200000000, 0.0018669400000000 ] - [ 0.0055084200000000, 0.0002117200000000, 0.0018669400000000 ] - [ -0.0073739700000000, -0.0162658500000000, 0.0174818900000000 ] - [ -0.0073739700000000, 0.0162658500000000, 0.0174818900000000 ] - [ -0.0072240200000000, 0.0000000000000000, 0.0116290700000000 ] - [ -0.0072449800000000, -0.0000128800000000, 0.0116193300000000 ] - [ -0.0072449800000000, 0.0000128800000000, 0.0116193300000000 ] - [ -0.0072125700000000, 0.0000000000000000, 0.0115113800000000 ] - [ 0.0064369700000000, 0.0000000000000000, -0.0120515500000000 ] - [ 0.0072151700000000, 0.0001071400000000, -0.0114354800000000 ] - [ 0.0072151700000000, -0.0001071400000000, -0.0114354800000000 ] - [ 0.0069064200000000, 0.0000000000000000, -0.0114462200000000 ] - [ 0.0071446100000000, -0.0000165500000000, -0.0114173400000000 ] - [ 0.0071446100000000, 0.0000165500000000, -0.0114173400000000 ] - [ -0.0057941100000000, 0.0000000000000000, 0.0117104000000000 ] - [ -0.0070523500000000, 0.0000683600000000, 0.0114038300000000 ] - [ -0.0070523500000000, -0.0000683600000000, 0.0114038300000000 ] - [ -0.0073886300000000, 0.0000000000000000, 0.0114688200000000 ] - [ -0.0072950900000000, 0.0000057400000000, 0.0114532500000000 ] - [ -0.0072950900000000, -0.0000057400000000, 0.0114532500000000 ] - [ 0.0072547900000000, -0.0013995700000000, -0.0107601200000000 ] - [ 0.0072547900000000, 0.0013995700000000, -0.0107601200000000 ] - [ 0.0071748000000000, 0.0000000000000000, -0.0116241700000000 ] - [ 0.0070336300000000, 0.0003068600000000, -0.0111070200000000 ] - [ 0.0070336300000000, -0.0003068600000000, -0.0111070200000000 ] - [ 0.0071608800000000, 0.0000000000000000, -0.0113805100000000 ] - [ -0.0000166000000000, 0.0000000000000000, -0.0006749900000000 ] - [ 0.0017543200000000, -0.0000561200000000, 0.0000351900000000 ] - [ 0.0017543200000000, 0.0000561200000000, 0.0000351900000000 ] - [ 0.0021497000000000, 0.0000000000000000, 0.0006752200000000 ] - [ 0.0020226200000000, -0.0000463500000000, 0.0004795000000000 ] - [ 0.0020226200000000, 0.0000463500000000, 0.0004795000000000 ] - [ 0.0085223600000000, 0.0000000000000000, -0.0001657300000000 ] - [ 0.0027887900000000, -0.0000861800000000, -0.0001646300000000 ] - [ 0.0027887900000000, 0.0000861800000000, -0.0001646300000000 ] - [ 0.0029515900000000, 0.0000000000000000, 0.0001788700000000 ] - [ 0.0028894400000000, 0.0000214000000000, 0.0000649100000000 ] - [ 0.0028894400000000, -0.0000214000000000, 0.0000649100000000 ] - [ 0.0131112200000000, 0.0000000000000000, -0.0607432800000000 ] - [ 0.0041612300000000, -0.0005763600000000, -0.0167777900000000 ] - [ 0.0041612300000000, 0.0005763600000000, -0.0167777900000000 ] - [ 0.0028636400000000, 0.0000000000000000, -0.0109861600000000 ] - [ 0.0028939800000000, -0.0000243800000000, -0.0112141400000000 ] - [ 0.0028939800000000, 0.0000243800000000, -0.0112141400000000 ] - [ -0.0026040000000000, 0.0001277700000000, -0.0024083600000000 ] - [ -0.0026040000000000, -0.0001277700000000, -0.0024083600000000 ] - [ -0.0031646900000000, 0.0000000000000000, -0.0001508500000000 ] - [ -0.0031295200000000, -0.0000130100000000, 0.0003358900000000 ] - [ -0.0031295200000000, 0.0000130100000000, 0.0003358900000000 ] - [ -0.0031150900000000, 0.0000000000000000, 0.0002056100000000 ] - [ -0.0030451700000000, 0.0002489700000000, 0.0113425700000000 ] - [ -0.0030451700000000, -0.0002489700000000, 0.0113425700000000 ] - [ -0.0029641300000000, 0.0000000000000000, 0.0113759900000000 ] - [ -0.0028232900000000, -0.0000526700000000, 0.0114131000000000 ] - [ -0.0028232900000000, 0.0000526700000000, 0.0114131000000000 ] - [ -0.0028780200000000, 0.0000000000000000, 0.0113984000000000 ] - [ -0.0023087300000000, 0.0025846600000000, 0.0004267100000000 ] - [ -0.0023087300000000, -0.0025846600000000, 0.0004267100000000 ] - [ -0.0017773700000000, 0.0000000000000000, -0.0004148600000000 ] - [ -0.0022459300000000, -0.0005389000000000, 0.0003188100000000 ] - [ -0.0022459300000000, 0.0005389000000000, 0.0003188100000000 ] - [ -0.0020695700000000, 0.0000000000000000, -0.0002686500000000 ] - [ 0.0020168200000000, 0.0002932500000000, -0.0021749200000000 ] - [ 0.0020168200000000, -0.0002932500000000, -0.0021749200000000 ] - [ 0.0019563000000000, 0.0000000000000000, 0.0001908900000000 ] - [ 0.0019205300000000, 0.0000011000000000, 0.0006886200000000 ] - [ 0.0019205300000000, -0.0000011000000000, 0.0006886200000000 ] - [ 0.0019279400000000, 0.0000000000000000, 0.0005224500000000 ] - [ 0.0024786800000000, 0.0012704700000000, 0.0001094000000000 ] - [ 0.0024786800000000, -0.0012704700000000, 0.0001094000000000 ] - [ 0.0030685900000000, 0.0000000000000000, -0.0002117400000000 ] - [ 0.0032679900000000, -0.0003808200000000, 0.0006071800000000 ] - [ 0.0032679900000000, 0.0003808200000000, 0.0006071800000000 ] - [ 0.0031725400000000, 0.0000000000000000, 0.0001238200000000 ] - [ 0.0027014200000000, 0.0001370400000000, -0.0115776600000000 ] - [ 0.0027014200000000, -0.0001370400000000, -0.0115776600000000 ] - [ 0.0028799700000000, 0.0000000000000000, -0.0114666300000000 ] - [ 0.0029896600000000, 0.0000142500000000, -0.0112086100000000 ] - [ 0.0029896600000000, -0.0000142500000000, -0.0112086100000000 ] - [ 0.0029425500000000, 0.0000000000000000, -0.0113103100000000 ] - [ -0.0080628400000000, 0.0000000000000000, -0.0015435800000000 ] - [ -0.0028465600000000, -0.0001494000000000, -0.0002136700000000 ] - [ -0.0028465600000000, 0.0001494000000000, -0.0002136700000000 ] - [ -0.0027136700000000, 0.0000000000000000, 0.0002661900000000 ] - [ -0.0028399000000000, 0.0000471700000000, 0.0001654200000000 ] - [ -0.0028399000000000, -0.0000471700000000, 0.0001654200000000 ] - [ -0.0063623400000000, 0.0000000000000000, 0.0200376600000000 ] - [ -0.0027943000000000, -0.0006028700000000, 0.0107220300000000 ] - [ -0.0027943000000000, 0.0006028700000000, 0.0107220300000000 ] - [ -0.0031462500000000, 0.0000000000000000, 0.0126439500000000 ] - [ -0.0029321000000000, 0.0002405100000000, 0.0115887500000000 ] - [ -0.0029321000000000, -0.0002405100000000, 0.0115887500000000 ] - [ -0.0014060900000000, 0.0000000000000000, 0.0000474800000000 ] - [ -0.0020230300000000, -0.0002131400000000, -0.0001381700000000 ] - [ -0.0020230300000000, 0.0002131400000000, -0.0001381700000000 ] - [ -0.0008990400000000, 0.0000000000000000, 0.0000946100000000 ] - [ -0.0018091300000000, 0.0000720200000000, -0.0002877600000000 ] - [ -0.0018091300000000, -0.0000720200000000, -0.0002877600000000 ]- atom: 85 displacement: [ 0.0026676959266065, 0.0000000000000000, -0.0096376033557709 ] forces: - [ 0.0010413900000000, 0.0002508800000000, 0.0009402600000000 ] - [ 0.0010413900000000, -0.0002508800000000, 0.0009402600000000 ] - [ 0.0007960200000000, 0.0000000000000000, 0.0006769600000000 ] - [ 0.0005387400000000, -0.0000790900000000, 0.0004287900000000 ] - [ 0.0005387400000000, 0.0000790900000000, 0.0004287900000000 ] - [ 0.0007197700000000, 0.0000000000000000, 0.0004636900000000 ] - [ -0.0005741600000000, 0.0000000000000000, -0.0016179900000000 ] - [ -0.0011313200000000, 0.0002915400000000, -0.0005889600000000 ] - [ -0.0011313200000000, -0.0002915400000000, -0.0005889600000000 ] - [ -0.0008276500000000, 0.0000000000000000, 0.0002768300000000 ] - [ -0.0008054000000000, -0.0001533700000000, -0.0003027300000000 ] - [ -0.0008054000000000, 0.0001533700000000, -0.0003027300000000 ] - [ 0.0005369100000000, 0.0000000000000000, 0.0011587200000000 ] - [ 0.0007236000000000, -0.0001469300000000, 0.0008278400000000 ] - [ 0.0007236000000000, 0.0001469300000000, 0.0008278400000000 ] - [ 0.0018455600000000, 0.0000000000000000, 0.0012988200000000 ] - [ 0.0010174600000000, 0.0002634300000000, 0.0007326400000000 ] - [ 0.0010174600000000, -0.0002634300000000, 0.0007326400000000 ] - [ -0.0005614000000000, 0.0000218300000000, -0.0008746300000000 ] - [ -0.0005614000000000, -0.0000218300000000, -0.0008746300000000 ] - [ -0.0007103900000000, 0.0000000000000000, -0.0006960100000000 ] - [ -0.0007883600000000, 0.0000632600000000, -0.0003293400000000 ] - [ -0.0007883600000000, -0.0000632600000000, -0.0003293400000000 ] - [ -0.0007778400000000, 0.0000000000000000, -0.0004309200000000 ] - [ -0.0148220400000000, 0.0000000000000000, -0.0304445100000000 ] - [ -0.0061570000000000, -0.0003078000000000, -0.0047497400000000 ] - [ -0.0061570000000000, 0.0003078000000000, -0.0047497400000000 ] - [ -0.0063029500000000, 0.0000000000000000, -0.0012902400000000 ] - [ -0.0059908800000000, 0.0002763100000000, -0.0020061700000000 ] - [ -0.0059908800000000, -0.0002763100000000, -0.0020061700000000 ] - [ 0.0049084300000000, 0.0004958100000000, 0.0014604800000000 ] - [ 0.0049084300000000, -0.0004958100000000, 0.0014604800000000 ] - [ 0.0053227200000000, 0.0000000000000000, 0.0022075000000000 ] - [ 0.0055316100000000, -0.0000029900000000, 0.0028861900000000 ] - [ 0.0055316100000000, 0.0000029900000000, 0.0028861900000000 ] - [ 0.0055242700000000, 0.0000000000000000, 0.0026952400000000 ] - [ -0.0063881100000000, 0.0007904000000000, -0.0026534700000000 ] - [ -0.0063881100000000, -0.0007904000000000, -0.0026534700000000 ] - [ -0.0055496800000000, 0.0000000000000000, -0.0026217200000000 ] - [ -0.0049816400000000, -0.0002581700000000, -0.0019892200000000 ] - [ -0.0049816400000000, 0.0002581700000000, -0.0019892200000000 ] - [ -0.0053846400000000, 0.0000000000000000, -0.0023204200000000 ] - [ 0.0219431700000000, 0.0000000000000000, -0.0113418800000000 ] - [ 0.0071682400000000, 0.0000030500000000, 0.0010921100000000 ] - [ 0.0071682400000000, -0.0000030500000000, 0.0010921100000000 ] - [ 0.0057817100000000, 0.0000000000000000, 0.0037309100000000 ] - [ 0.0057284400000000, 0.0002082600000000, 0.0031095400000000 ] - [ 0.0057284400000000, -0.0002082600000000, 0.0031095400000000 ] - [ -0.0066964600000000, 0.0166965300000000, 0.0044603900000000 ] - [ -0.0066964600000000, -0.0166965300000000, 0.0044603900000000 ] - [ -0.0071620900000000, 0.0000000000000000, 0.0113168300000000 ] - [ -0.0070966900000000, 0.0000137900000000, 0.0112206600000000 ] - [ -0.0070966900000000, -0.0000137900000000, 0.0112206600000000 ] - [ -0.0071293300000000, 0.0000000000000000, 0.0113283000000000 ] - [ 0.0079089800000000, 0.0000000000000000, -0.0107835300000000 ] - [ 0.0071254500000000, -0.0001078300000000, -0.0114049400000000 ] - [ 0.0071254500000000, 0.0001078300000000, -0.0114049400000000 ] - [ 0.0074321800000000, 0.0000000000000000, -0.0113947900000000 ] - [ 0.0071983800000000, 0.0000160200000000, -0.0114234500000000 ] - [ 0.0071983800000000, -0.0000160200000000, -0.0114234500000000 ] - [ -0.0085453200000000, 0.0000000000000000, 0.0111274900000000 ] - [ -0.0072896300000000, -0.0000688500000000, 0.0114361000000000 ] - [ -0.0072896300000000, 0.0000688500000000, 0.0114361000000000 ] - [ -0.0069538500000000, 0.0000000000000000, 0.0113723000000000 ] - [ -0.0070469400000000, -0.0000061100000000, 0.0113868700000000 ] - [ -0.0070469400000000, 0.0000061100000000, 0.0113868700000000 ] - [ 0.0070915800000000, 0.0014294100000000, -0.0120951900000000 ] - [ 0.0070915800000000, -0.0014294100000000, -0.0120951900000000 ] - [ 0.0071642200000000, 0.0000000000000000, -0.0112052500000000 ] - [ 0.0073076700000000, -0.0002987600000000, -0.0117371900000000 ] - [ 0.0073076700000000, 0.0002987600000000, -0.0117371900000000 ] - [ 0.0071813600000000, 0.0000000000000000, -0.0114591600000000 ] - [ 0.0038821500000000, 0.0000000000000000, 0.0011977300000000 ] - [ 0.0021234200000000, 0.0000553700000000, 0.0004993200000000 ] - [ 0.0021234200000000, -0.0000553700000000, 0.0004993200000000 ] - [ 0.0017240400000000, 0.0000000000000000, -0.0001422800000000 ] - [ 0.0018528300000000, 0.0000470600000000, 0.0000549700000000 ] - [ 0.0018528300000000, -0.0000470600000000, 0.0000549700000000 ] - [ -0.0025212500000000, 0.0000000000000000, 0.0001908600000000 ] - [ 0.0032620500000000, 0.0000858200000000, 0.0001908200000000 ] - [ 0.0032620500000000, -0.0000858200000000, 0.0001908200000000 ] - [ 0.0030923900000000, 0.0000000000000000, -0.0001526000000000 ] - [ 0.0031534800000000, -0.0000205600000000, -0.0000411600000000 ] - [ 0.0031534800000000, 0.0000205600000000, -0.0000411600000000 ] - [ -0.0076898500000000, 0.0000000000000000, 0.0403624200000000 ] - [ 0.0016437900000000, 0.0005636400000000, -0.0059211400000000 ] - [ 0.0016437900000000, -0.0005636400000000, -0.0059211400000000 ] - [ 0.0029624400000000, 0.0000000000000000, -0.0118131200000000 ] - [ 0.0029323100000000, 0.0000250000000000, -0.0115856900000000 ] - [ 0.0029323100000000, -0.0000250000000000, -0.0115856900000000 ] - [ -0.0033861700000000, -0.0001287200000000, 0.0023768000000000 ] - [ -0.0033861700000000, 0.0001287200000000, 0.0023768000000000 ] - [ -0.0029018700000000, 0.0000000000000000, 0.0001206500000000 ] - [ -0.0029154700000000, 0.0000114800000000, -0.0003607600000000 ] - [ -0.0029154700000000, -0.0000114800000000, -0.0003607600000000 ] - [ -0.0029296400000000, 0.0000000000000000, -0.0002302500000000 ] - [ -0.0027791000000000, -0.0002522900000000, 0.0114600200000000 ] - [ -0.0027791000000000, 0.0002522900000000, 0.0114600200000000 ] - [ -0.0028628800000000, 0.0000000000000000, 0.0114231400000000 ] - [ -0.0030028400000000, 0.0000515800000000, 0.0113847900000000 ] - [ -0.0030028400000000, -0.0000515800000000, 0.0113847900000000 ] - [ -0.0029484900000000, 0.0000000000000000, 0.0114001000000000 ] - [ -0.0015664300000000, -0.0025909500000000, -0.0009586200000000 ] - [ -0.0015664300000000, 0.0025909500000000, -0.0009586200000000 ] - [ -0.0021018600000000, 0.0000000000000000, -0.0001180600000000 ] - [ -0.0016274800000000, 0.0005279200000000, -0.0008468000000000 ] - [ -0.0016274800000000, -0.0005279200000000, -0.0008468000000000 ] - [ -0.0018044000000000, 0.0000000000000000, -0.0002702700000000 ] - [ 0.0018132000000000, -0.0002937700000000, 0.0026682600000000 ] - [ 0.0018132000000000, 0.0002937700000000, 0.0026682600000000 ] - [ 0.0019465000000000, 0.0000000000000000, 0.0003502000000000 ] - [ 0.0019557800000000, -0.0000029200000000, -0.0001549100000000 ] - [ 0.0019557800000000, 0.0000029200000000, -0.0001549100000000 ] - [ 0.0019473500000000, 0.0000000000000000, 0.0000121800000000 ] - [ 0.0035672700000000, -0.0012681700000000, -0.0000773800000000 ] - [ 0.0035672700000000, 0.0012681700000000, -0.0000773800000000 ] - [ 0.0029753200000000, 0.0000000000000000, 0.0002401800000000 ] - [ 0.0027761500000000, 0.0003732100000000, -0.0005789300000000 ] - [ 0.0027761500000000, -0.0003732100000000, -0.0005789300000000 ] - [ 0.0028716700000000, 0.0000000000000000, -0.0001029200000000 ] - [ 0.0031275500000000, -0.0001395900000000, -0.0112215500000000 ] - [ 0.0031275500000000, 0.0001395900000000, -0.0112215500000000 ] - [ 0.0029457100000000, 0.0000000000000000, -0.0113318800000000 ] - [ 0.0028361800000000, -0.0000142000000000, -0.0115903200000000 ] - [ 0.0028361800000000, 0.0000142000000000, -0.0115903200000000 ] - [ 0.0028828600000000, 0.0000000000000000, -0.0114895200000000 ] - [ 0.0020336100000000, 0.0000000000000000, 0.0015240700000000 ] - [ -0.0032047000000000, 0.0001489300000000, 0.0001893500000000 ] - [ -0.0032047000000000, -0.0001489300000000, 0.0001893500000000 ] - [ -0.0033291600000000, 0.0000000000000000, -0.0002898100000000 ] - [ -0.0032044300000000, -0.0000463100000000, -0.0001900300000000 ] - [ -0.0032044300000000, 0.0000463100000000, -0.0001900300000000 ] - [ 0.0006111100000000, 0.0000000000000000, 0.0025681300000000 ] - [ -0.0030331300000000, 0.0006157400000000, 0.0120829200000000 ] - [ -0.0030331300000000, -0.0006157400000000, 0.0120829200000000 ] - [ -0.0026836200000000, 0.0000000000000000, 0.0101730100000000 ] - [ -0.0028931000000000, -0.0002400000000000, 0.0112062800000000 ] - [ -0.0028931000000000, 0.0002400000000000, 0.0112062800000000 ] - [ -0.0024749300000000, 0.0000000000000000, -0.0005816100000000 ] - [ -0.0018508800000000, 0.0002140800000000, -0.0003946400000000 ] - [ -0.0018508800000000, -0.0002140800000000, -0.0003946400000000 ] - [ -0.0029616500000000, 0.0000000000000000, -0.0006260100000000 ] - [ -0.0020686900000000, -0.0000715400000000, -0.0002492100000000 ] - [ -0.0020686900000000, 0.0000715400000000, -0.0002492100000000 ]